Y21B7(C7I9)2
高熵材料 HEAMP-ID: mp-680189 · 空间群: P-1 (#2)
基础信息
化学式
Y21B7(C7I9)2
MP-ID
mp-680189
元素数
4
位点数
120
密度
4.7054
g/cm³
体积
3,102.08
ų
晶胞参数 a
10.8853
Å
晶胞参数 b
15.6539
Å
晶胞参数 c
18.5410
Å
α 角
82.53
°
β 角
85.12
°
γ 角
83.10
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
Yes
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.20 | 10.7795 | 39.2 | (1,0,0) |
| 11.20 | 7.9002 | 1.1 | (1,1,-1) |
| 16.45 | 5.3897 | 28.2 | (2,0,0) |
| 19.40 | 4.5752 | 1.0 | (1,3,2) |
| 19.59 | 4.5311 | 1.4 | (0,2,-3) |
| 21.93 | 4.0524 | 2.7 | (1,3,-2) |
| 22.85 | 3.8920 | 2.8 | (1,-3,2) |
| 22.98 | 3.8695 | 1.3 | (0,4,1) |
| 23.23 | 3.8298 | 1.7 | (2,3,2) |
| 23.37 | 3.8066 | 2.1 | (2,-2,2) |
| 23.92 | 3.7194 | 5.5 | (0,3,-3) |
| 23.92 | 3.7194 | 32.4 | (0,4,2) |
| 24.26 | 3.6695 | 4.5 | (0,1,5) |
| 24.78 | 3.5932 | 11.8 | (3,0,0) |
| 24.86 | 3.5811 | 44.8 | (1,1,5) |
| 25.04 | 3.5568 | 12.4 | (1,3,-3) |
| 25.09 | 3.5493 | 1.9 | (1,0,5) |
| 25.42 | 3.5045 | 3.4 | (1,-4,-1) |
| 25.52 | 3.4901 | 2.4 | (2,2,-3) |
| 25.60 | 3.4796 | 4.2 | (0,2,5) |
| 25.78 | 3.4559 | 1.4 | (0,4,3) |
| 25.85 | 3.4469 | 3.2 | (2,-2,3) |
| 25.96 | 3.4324 | 8.3 | (1,4,3) |
| 25.97 | 3.4305 | 2.6 | (1,2,5) |
能量属性
形成能/原子
-1.00670
eV/atom
能量/原子
-6.67525
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.5616
eV/atom
体积/原子
25.85
ų
c/a 比
1.7033
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
0.3708
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000120
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
Y · 0.350
元素家族
4d-TM
溶质分数
0.650
间隙分数
0.350
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.3188
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.9649
J/mol·K
Ω 参数
0.4799
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
31.210%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6411
越小混合越稳定
VEC
3.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-43.680
kJ/mol 且负值为放热混合
熵归一化
0.9513
固溶体倾向
0
相趋势
AM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-680189
参考引用
The crystal structure and related material properties of Y21B7(C7I9)2 were obtained from the Materials Project database (MP-ID: mp-680189, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Y21B7(C7I9)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88528300
_cell_length_b 15.65390096
_cell_length_c 18.54094784
_cell_angle_alpha 82.53393903
_cell_angle_beta 85.12216874
_cell_angle_gamma 83.09603726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y21B7(C7I9)2
_chemical_formula_sum 'Y42 B14 C28 I36'
_cell_volume 3102.08419095
_cell_formula_units_Z 2
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
Y Y0 1 0.08064700 0.63122500 0.20671900 1.0
Y Y1 1 0.16704900 0.31576700 0.55558900 1.0
Y Y2 1 0.90938600 0.23079100 0.65160400 1.0
Y Y3 1 0.10965500 0.42468700 0.35522700 1.0
Y Y4 1 0.16050000 0.20637700 0.76343300 1.0
Y Y5 1 0.86402100 0.94120400 0.37328400 1.0
Y Y6 1 0.12090400 0.98264900 0.93661600 1.0
Y Y7 1 0.87909600 0.01735100 0.06338400 1.0
Y Y8 1 0.85502100 0.82917000 0.57735000 1.0
Y Y9 1 0.11588300 0.87380300 0.14842700 1.0
Y Y10 1 0.14341400 0.60373500 0.84584000 1.0
Y Y11 1 0.88411700 0.12619700 0.85157300 1.0
Y Y12 1 0.83295100 0.68423300 0.44441100 1.0
Y Y13 1 0.87927800 0.28564000 0.35697100 1.0
Y Y14 1 0.12072200 0.71436000 0.64302900 1.0
Y Y15 1 0.84537800 0.64403900 0.08907900 1.0
Y Y16 1 0.89034500 0.57531300 0.64477300 1.0
Y Y17 1 0.11151000 0.91344300 0.48830000 1.0
Y Y18 1 0.13597900 0.05879600 0.62671600 1.0
Y Y19 1 0.15462200 0.35596100 0.91092100 1.0
Y Y20 1 0.88806600 0.14774600 0.20993300 1.0
Y Y21 1 0.10983200 0.49527700 0.06215700 1.0
Y Y22 1 0.83001200 0.53983500 0.30159100 1.0
Y Y23 1 0.09061400 0.76920900 0.34839600 1.0
Y Y24 1 0.11539400 0.57145800 0.49639300 1.0
Y Y25 1 0.89016800 0.50472300 0.93784300 1.0
Y Y26 1 0.12150600 0.27446300 0.22009300 1.0
Y Y27 1 0.14001400 0.11959500 0.08412300 1.0
Y Y28 1 0.86482900 0.97890600 0.71063900 1.0
Y Y29 1 0.13517100 0.02109400 0.28936100 1.0
Y Y30 1 0.89544200 0.25995700 0.00326000 1.0
Y Y31 1 0.11193400 0.85225400 0.79006700 1.0
Y Y32 1 0.83950000 0.79362300 0.23656700 1.0
Y Y33 1 0.87849400 0.72553700 0.77990700 1.0
Y Y34 1 0.88849000 0.08655700 0.51170000 1.0
Y Y35 1 0.16998800 0.46016500 0.69840900 1.0
Y Y36 1 0.85998600 0.88040500 0.91587700 1.0
Y Y37 1 0.88460600 0.42854200 0.50360700 1.0
Y Y38 1 0.10455800 0.74004300 0.99674000 1.0
Y Y39 1 0.14497900 0.17083000 0.42265000 1.0
Y Y40 1 0.91935300 0.36877500 0.79328100 1.0
Y Y41 1 0.85658600 0.39626500 0.15416000 1.0
B B42 1 0.98976300 0.60505100 0.36171400 1.0
B B43 1 0.02003100 0.88983400 0.63527400 1.0
B B44 1 0.99940600 0.53442200 0.77755400 1.0
B B45 1 0.01023700 0.39494900 0.63828600 1.0
B B46 1 0.03339700 0.03283800 0.77506200 1.0
B B47 1 0.05042200 0.17464400 0.92315700 1.0
B B48 1 0.99556700 0.25496500 0.50335900 1.0
B B49 1 0.94957800 0.82535600 0.07684300 1.0
B B50 1 0.96660300 0.96716200 0.22493800 1.0
B B51 1 0.97996900 0.11016600 0.36472600 1.0
B B52 1 0.96371100 0.67611000 0.92356600 1.0
B B53 1 0.00443300 0.74503500 0.49664100 1.0
B B54 1 0.00059400 0.46557800 0.22244600 1.0
B B55 1 0.03628900 0.32389000 0.07643400 1.0
C C56 1 0.99905600 0.60972300 0.98497300 1.0
C C57 1 0.04447900 0.46795500 0.83695500 1.0
C C58 1 0.96703400 0.53179700 0.41605800 1.0
C C59 1 0.02916700 0.25097700 0.87009900 1.0
C C60 1 0.98620700 0.97177000 0.58899000 1.0
C C61 1 0.01131400 0.11537600 0.72821800 1.0
C C62 1 0.00094400 0.39027700 0.01502700 1.0
C C63 1 0.02493100 0.17255200 0.30398700 1.0
C C64 1 0.98335400 0.97441200 0.83731500 1.0
C C65 1 0.01664600 0.02558800 0.16268500 1.0
C C66 1 0.02433500 0.32131200 0.44239300 1.0
C C67 1 0.01379300 0.02823000 0.41101000 1.0
C C68 1 0.03296600 0.46820300 0.58394200 1.0
C C69 1 0.95745500 0.82444400 0.45090300 1.0
C C70 1 0.94119500 0.67805500 0.30999800 1.0
C C71 1 0.02799000 0.61283600 0.72975100 1.0
C C72 1 0.98868600 0.88462400 0.27178200 1.0
C C73 1 0.00262600 0.24586000 0.12403900 1.0
C C74 1 0.99737400 0.75414000 0.87596100 1.0
C C75 1 0.04254500 0.17555600 0.54909700 1.0
C C76 1 0.97506900 0.82744800 0.69601300 1.0
C C77 1 0.97083300 0.74902300 0.12990100 1.0
C C78 1 0.95552100 0.53204500 0.16304500 1.0
C C79 1 0.00718800 0.11000300 0.98122200 1.0
C C80 1 0.05880500 0.32194500 0.69000200 1.0
C C81 1 0.97201000 0.38716400 0.27024900 1.0
C C82 1 0.99281200 0.88999700 0.01877800 1.0
C C83 1 0.97566500 0.67868800 0.55760700 1.0
I I84 1 0.33252300 0.03244300 0.82314300 1.0
I I85 1 0.70348600 0.26713700 0.51214100 1.0
I I86 1 0.35966700 0.16847100 0.62357200 1.0
I I87 1 0.63481100 0.67242600 0.21743300 1.0
I I88 1 0.64033300 0.83152900 0.37642800 1.0
I I89 1 0.28275100 0.58678100 0.33321400 1.0
I I90 1 0.33764800 0.49046800 0.94578700 1.0
I I91 1 0.34041000 0.12633200 0.20687100 1.0
I I92 1 0.35122300 0.59891800 0.71780300 1.0
I I93 1 0.35613600 0.45001200 0.55796900 1.0
I I94 1 0.64386400 0.54998800 0.44203100 1.0
I I95 1 0.67255600 0.24113100 0.11763600 1.0
I I96 1 0.69639200 0.57948800 0.81759700 1.0
I I97 1 0.66747700 0.96755700 0.17685700 1.0
I I98 1 0.64877700 0.40108200 0.28219700 1.0
I I99 1 0.30360800 0.42051200 0.18240300 1.0
I I100 1 0.69250700 0.31383600 0.89411200 1.0
I I101 1 0.71724900 0.41321900 0.66678600 1.0
I I102 1 0.31894600 0.85482100 0.26437600 1.0
I I103 1 0.65959000 0.87366800 0.79312900 1.0
I I104 1 0.66235200 0.50953200 0.05421300 1.0
I I105 1 0.65081400 0.70591500 0.59903600 1.0
I I106 1 0.67132100 0.04499900 0.95303100 1.0
I I107 1 0.68834000 0.12653400 0.34667800 1.0
I I108 1 0.29651400 0.73286300 0.48785900 1.0
I I109 1 0.32867900 0.95500100 0.04696900 1.0
I I110 1 0.34355200 0.01287800 0.43273100 1.0
I I111 1 0.32744400 0.75886900 0.88236400 1.0
I I112 1 0.65644800 0.98712200 0.56726900 1.0
I I113 1 0.31166000 0.87346600 0.65332200 1.0
I I114 1 0.68105400 0.14517900 0.73562400 1.0
I I115 1 0.65548300 0.77635200 0.00331700 1.0
I I116 1 0.36518900 0.32757400 0.78256700 1.0
I I117 1 0.34451700 0.22364800 0.99668300 1.0
I I118 1 0.30749300 0.68616400 0.10588800 1.0
I I119 1 0.34918600 0.29408500 0.40096400 1.0
