Ca3AlCd17
传统材料 TRAMP-ID: mp-680394 · 空间群: R3 (#146)
基础信息
化学式
Ca3AlCd17
MP-ID
mp-680394
元素数
3
位点数
168
密度
6.8736
g/cm³
体积
3,977.82
ų
晶胞参数 a
15.8446
Å
晶胞参数 b
15.8446
Å
晶胞参数 c
15.8446
Å
α 角
90.04
°
β 角
90.04
°
γ 角
90.04
°
空间群
R3
点群
3
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.15114
eV/atom
能量/原子
-1.39317
eV/atom
凸包距离
0.0042
eV/atom
未修正能量
-1.3932
eV/atom
体积/原子
23.68
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0219
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Cd · 0.810
元素家族
N/A
溶质分数
0.190
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.687
家族
Cd-rich Multi-Component
基质元素
Cd · 0.810
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-680394
参考引用
The crystal structure and related material properties of Ca3AlCd17 were obtained from the Materials Project database (MP-ID: mp-680394, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ca3AlCd17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.84461802
_cell_length_b 15.84461802
_cell_length_c 15.84461862
_cell_angle_alpha 90.04463755
_cell_angle_beta 90.04463755
_cell_angle_gamma 90.04463449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3AlCd17
_chemical_formula_sum 'Ca24 Al8 Cd136'
_cell_volume 3977.81830914
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.19883600 0.49788500 0.31066000 1.0
Ca Ca1 1 0.80102100 0.50117200 0.31397900 1.0
Ca Ca2 1 0.50111200 0.68959900 0.20171300 1.0
Ca Ca3 1 0.68959900 0.20171300 0.50111200 1.0
Ca Ca4 1 0.80356900 0.50210200 0.69060300 1.0
Ca Ca5 1 0.50210200 0.69060300 0.80356900 1.0
Ca Ca6 1 0.18770300 0.29880500 0.99870100 1.0
Ca Ca7 1 0.69916800 0.00107200 0.19021900 1.0
Ca Ca8 1 0.99870100 0.18770300 0.29880500 1.0
Ca Ca9 1 0.29880500 0.99870100 0.18770300 1.0
Ca Ca10 1 0.31066000 0.19883600 0.49788500 1.0
Ca Ca11 1 0.69899500 0.00239400 0.81166500 1.0
Ca Ca12 1 0.80927000 0.30468800 0.00080000 1.0
Ca Ca13 1 0.19021900 0.69916800 0.00107200 1.0
Ca Ca14 1 0.30468800 0.00080000 0.80927000 1.0
Ca Ca15 1 0.00239400 0.81166500 0.69899500 1.0
Ca Ca16 1 0.69060300 0.80356900 0.50210200 1.0
Ca Ca17 1 0.31397900 0.80102100 0.50117200 1.0
Ca Ca18 1 0.00080000 0.80927000 0.30468800 1.0
Ca Ca19 1 0.00107200 0.19021900 0.69916800 1.0
Ca Ca20 1 0.49788500 0.31066000 0.19883600 1.0
Ca Ca21 1 0.50117200 0.31397900 0.80102100 1.0
Ca Ca22 1 0.20171300 0.50111200 0.68959900 1.0
Ca Ca23 1 0.81166500 0.69899500 0.00239400 1.0
Al Al24 1 0.06812400 0.07535700 0.94759400 1.0
Al Al25 1 0.07535700 0.94759400 0.06812400 1.0
Al Al26 1 0.58214400 0.43299200 0.49429400 1.0
Al Al27 1 0.42476500 0.42476500 0.42476500 1.0
Al Al28 1 0.43299200 0.49429400 0.58214400 1.0
Al Al29 1 0.49429400 0.58214400 0.43299200 1.0
Al Al30 1 0.94759400 0.06812400 0.07535700 1.0
Al Al31 1 0.94556600 0.94556600 0.94556600 1.0
Cd Cd32 1 0.00172400 0.77279600 0.90966100 1.0
Cd Cd33 1 0.69787800 0.38683800 0.83756400 1.0
Cd Cd34 1 0.83120300 0.16915400 0.16862900 1.0
Cd Cd35 1 0.99928200 0.40551500 0.34281200 1.0
Cd Cd36 1 0.16915400 0.16862900 0.83120300 1.0
Cd Cd37 1 0.69704300 0.61698200 0.16413400 1.0
Cd Cd38 1 0.30014100 0.38518300 0.15262700 1.0
Cd Cd39 1 0.65627800 0.66026100 0.34560200 1.0
Cd Cd40 1 0.50491600 0.72033600 0.58841100 1.0
Cd Cd41 1 0.38788900 0.16068900 0.69477900 1.0
Cd Cd42 1 0.50197000 0.90439800 0.15807300 1.0
Cd Cd43 1 0.59755700 0.65787000 0.00260300 1.0
Cd Cd44 1 0.09407200 0.15629400 0.49936700 1.0
Cd Cd45 1 0.34560200 0.65627800 0.66026100 1.0
Cd Cd46 1 0.69477900 0.38788900 0.16068900 1.0
Cd Cd47 1 0.50056100 0.99792500 0.31591500 1.0
Cd Cd48 1 0.59561000 0.34484500 0.99911100 1.0
Cd Cd49 1 0.23657000 0.90561400 0.99882300 1.0
Cd Cd50 1 0.50084000 0.26308500 0.40435000 1.0
Cd Cd51 1 0.90561400 0.99882300 0.23657000 1.0
Cd Cd52 1 0.40551500 0.34281200 0.99928200 1.0
Cd Cd53 1 0.50058900 0.10006200 0.50596500 1.0
Cd Cd54 1 0.99882300 0.23657000 0.90561400 1.0
Cd Cd55 1 0.83872900 0.16282600 0.83962200 1.0
Cd Cd56 1 0.65588500 0.00052200 0.40655900 1.0
Cd Cd57 1 0.28058800 0.58929000 0.49891400 1.0
Cd Cd58 1 0.66017000 0.20145200 0.88349600 1.0
Cd Cd59 1 0.11638400 0.34483200 0.80033200 1.0
Cd Cd60 1 0.50175700 0.90492500 0.84446700 1.0
Cd Cd61 1 0.90439800 0.15807300 0.50197000 1.0
Cd Cd62 1 0.00260300 0.59755700 0.65787000 1.0
Cd Cd63 1 0.68838000 0.50146700 0.99941000 1.0
Cd Cd64 1 0.83757400 0.83757400 0.83757400 1.0
Cd Cd65 1 0.88349600 0.66017000 0.20145200 1.0
Cd Cd66 1 0.61698200 0.16413400 0.69704300 1.0
Cd Cd67 1 0.11762100 0.34007300 0.19877800 1.0
Cd Cd68 1 0.66548500 0.66548500 0.66548500 1.0
Cd Cd69 1 0.30112600 0.61644900 0.15808500 1.0
Cd Cd70 1 0.99988200 0.50140600 0.18560300 1.0
Cd Cd71 1 0.90492500 0.84446700 0.50175700 1.0
Cd Cd72 1 0.00064200 0.59860000 0.99905900 1.0
Cd Cd73 1 0.31591500 0.50056100 0.99792500 1.0
Cd Cd74 1 0.29868800 0.37999500 0.84330200 1.0
Cd Cd75 1 0.19877800 0.11762100 0.34007300 1.0
Cd Cd76 1 0.34091100 0.66308000 0.33830800 1.0
Cd Cd77 1 0.80238900 0.88376600 0.34327200 1.0
Cd Cd78 1 0.15629400 0.49936700 0.09407200 1.0
Cd Cd79 1 0.40435000 0.50084000 0.26308500 1.0
Cd Cd80 1 0.66052000 0.80252900 0.11553500 1.0
Cd Cd81 1 0.34603300 0.19971800 0.88012600 1.0
Cd Cd82 1 0.09728100 0.84223300 0.50280300 1.0
Cd Cd83 1 0.80033200 0.11638400 0.34483200 1.0
Cd Cd84 1 0.65636300 0.20111800 0.11646900 1.0
Cd Cd85 1 0.99941000 0.68838000 0.50146700 1.0
Cd Cd86 1 0.66037500 0.80311700 0.88577900 1.0
Cd Cd87 1 0.20111800 0.11646900 0.65636300 1.0
Cd Cd88 1 0.88577900 0.66037500 0.80311700 1.0
Cd Cd89 1 0.09432600 0.00184700 0.77083000 1.0
Cd Cd90 1 0.84446700 0.50175700 0.90492500 1.0
Cd Cd91 1 0.84141700 0.29842300 0.62398300 1.0
Cd Cd92 1 0.99737300 0.24194100 0.09222500 1.0
Cd Cd93 1 0.40655900 0.65588500 0.00052200 1.0
Cd Cd94 1 0.84223300 0.50280300 0.09728100 1.0
Cd Cd95 1 0.51085500 0.50178900 0.90863400 1.0
Cd Cd96 1 0.32412900 0.32412900 0.32412900 1.0
Cd Cd97 1 0.34007300 0.19877800 0.11762100 1.0
Cd Cd98 1 0.34484500 0.99911100 0.59561000 1.0
Cd Cd99 1 0.90863400 0.51085500 0.50178900 1.0
Cd Cd100 1 0.66308000 0.33830800 0.34091100 1.0
Cd Cd101 1 0.16282600 0.83962200 0.83872900 1.0
Cd Cd102 1 0.34281200 0.99928200 0.40551500 1.0
Cd Cd103 1 0.50140600 0.18560300 0.99988200 1.0
Cd Cd104 1 0.15476000 0.15476000 0.15476000 1.0
Cd Cd105 1 0.61746000 0.84214100 0.69927000 1.0
Cd Cd106 1 0.10006200 0.50596500 0.50058900 1.0
Cd Cd107 1 0.72033600 0.58841100 0.50491600 1.0
Cd Cd108 1 0.50596500 0.50058900 0.10006200 1.0
Cd Cd109 1 0.58929000 0.49891400 0.28058800 1.0
Cd Cd110 1 0.40760000 0.99546300 0.99987900 1.0
Cd Cd111 1 0.69927000 0.61746000 0.84214100 1.0
Cd Cd112 1 0.16862900 0.83120300 0.16915400 1.0
Cd Cd113 1 0.62398300 0.84141700 0.29842300 1.0
Cd Cd114 1 0.24194100 0.09222500 0.99737300 1.0
Cd Cd115 1 0.26308500 0.40435000 0.50084000 1.0
Cd Cd116 1 0.84214100 0.69927000 0.61746000 1.0
Cd Cd117 1 0.49891400 0.28058800 0.58929000 1.0
Cd Cd118 1 0.50178900 0.90863400 0.51085500 1.0
Cd Cd119 1 0.16068900 0.69477900 0.38788900 1.0
Cd Cd120 1 0.38518300 0.15262700 0.30014100 1.0
Cd Cd121 1 0.99905900 0.00064200 0.59860000 1.0
Cd Cd122 1 0.50146700 0.99941000 0.68838000 1.0
Cd Cd123 1 0.11646900 0.65636300 0.20111800 1.0
Cd Cd124 1 0.99792500 0.31591500 0.50056100 1.0
Cd Cd125 1 0.77279600 0.90966100 0.00172400 1.0
Cd Cd126 1 0.77083000 0.09432600 0.00184700 1.0
Cd Cd127 1 0.50119800 0.81349300 0.00079700 1.0
Cd Cd128 1 0.20145200 0.88349600 0.66017000 1.0
Cd Cd129 1 0.99546300 0.99987900 0.40760000 1.0
Cd Cd130 1 0.15808500 0.30112600 0.61644900 1.0
Cd Cd131 1 0.33830800 0.34091100 0.66308000 1.0
Cd Cd132 1 0.61644900 0.15808500 0.30112600 1.0
Cd Cd133 1 0.15807300 0.50197000 0.90439800 1.0
Cd Cd134 1 0.00052200 0.40655900 0.65588500 1.0
Cd Cd135 1 0.80252900 0.11553500 0.66052000 1.0
Cd Cd136 1 0.16413400 0.69704300 0.61698200 1.0
Cd Cd137 1 0.00079700 0.50119800 0.81349300 1.0
Cd Cd138 1 0.66026100 0.34560200 0.65627800 1.0
Cd Cd139 1 0.11553500 0.66052000 0.80252900 1.0
Cd Cd140 1 0.90966100 0.00172400 0.77279600 1.0
Cd Cd141 1 0.00184700 0.77083000 0.09432600 1.0
Cd Cd142 1 0.19971800 0.88012600 0.34603300 1.0
Cd Cd143 1 0.83962200 0.83872900 0.16282600 1.0
Cd Cd144 1 0.29842300 0.62398300 0.84141700 1.0
Cd Cd145 1 0.59860000 0.99905900 0.00064200 1.0
Cd Cd146 1 0.49936700 0.09407200 0.15629400 1.0
Cd Cd147 1 0.15262700 0.30014100 0.38518300 1.0
Cd Cd148 1 0.99987900 0.40760000 0.99546300 1.0
Cd Cd149 1 0.88376600 0.34327200 0.80238900 1.0
Cd Cd150 1 0.34327200 0.80238900 0.88376600 1.0
Cd Cd151 1 0.34483200 0.80033200 0.11638400 1.0
Cd Cd152 1 0.65787000 0.00260300 0.59755700 1.0
Cd Cd153 1 0.40580500 0.50182900 0.75466000 1.0
Cd Cd154 1 0.09222500 0.99737300 0.24194100 1.0
Cd Cd155 1 0.99911100 0.59561000 0.34484500 1.0
Cd Cd156 1 0.80311700 0.88577900 0.66037500 1.0
Cd Cd157 1 0.83756400 0.69787800 0.38683800 1.0
Cd Cd158 1 0.75466000 0.40580500 0.50182900 1.0
Cd Cd159 1 0.37999500 0.84330200 0.29868800 1.0
Cd Cd160 1 0.50182900 0.75466000 0.40580500 1.0
Cd Cd161 1 0.58841100 0.50491600 0.72033600 1.0
Cd Cd162 1 0.84330200 0.29868800 0.37999500 1.0
Cd Cd163 1 0.81349300 0.00079700 0.50119800 1.0
Cd Cd164 1 0.38683800 0.83756400 0.69787800 1.0
Cd Cd165 1 0.18560300 0.99988200 0.50140600 1.0
Cd Cd166 1 0.50280300 0.09728100 0.84223300 1.0
Cd Cd167 1 0.88012600 0.34603300 0.19971800 1.0