Ca3ReN4
传统材料 TRAMP-ID: mp-1030245 · 空间群: P31c (#159)
基础信息
化学式
Ca3ReN4
MP-ID
mp-1030245
元素数
3
位点数
144
密度
4.5640
g/cm³
体积
2,373.83
ų
晶胞参数 a
17.0845
Å
晶胞参数 b
17.0845
Å
晶胞参数 c
9.3911
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P31c
点群
3m
晶体系统
Trigonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-1.00036
eV/atom
能量/原子
-7.47761
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.2971
eV/atom
体积/原子
16.48
ų
c/a 比
0.5497
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
1.0069
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000420
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
N · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.500
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.530
家族
Interstitial Alloy
基质元素
N · 0.500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1030245
参考引用
The crystal structure and related material properties of Ca3ReN4 were obtained from the Materials Project database (MP-ID: mp-1030245, 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_Ca3ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.08445964
_cell_length_b 17.08445964
_cell_length_c 9.39111830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999922
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3ReN4
_chemical_formula_sum 'Ca54 Re18 N72'
_cell_volume 2373.83451883
_cell_formula_units_Z 18
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 0.00000000 0.00000000 0.75058447 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25058447 1.0
Ca Ca2 1 0.66666700 0.33333300 0.81202201 1.0
Ca Ca3 1 0.33333300 0.66666700 0.31202201 1.0
Ca Ca4 1 0.33333300 0.66666700 0.83664161 1.0
Ca Ca5 1 0.66666700 0.33333300 0.33664161 1.0
Ca Ca6 1 0.66882952 0.69127801 0.84756432 1.0
Ca Ca7 1 0.30872199 0.97755151 0.84756432 1.0
Ca Ca8 1 0.02244849 0.33117048 0.84756432 1.0
Ca Ca9 1 0.69127801 0.66882952 0.34756432 1.0
Ca Ca10 1 0.97755151 0.30872199 0.34756432 1.0
Ca Ca11 1 0.33117048 0.02244849 0.34756432 1.0
Ca Ca12 1 0.68793152 0.03135453 0.68157357 1.0
Ca Ca13 1 0.96864547 0.65657798 0.68157357 1.0
Ca Ca14 1 0.34342202 0.31206848 0.68157357 1.0
Ca Ca15 1 0.03135453 0.68793152 0.18157357 1.0
Ca Ca16 1 0.65657798 0.96864547 0.18157357 1.0
Ca Ca17 1 0.31206848 0.34342202 0.18157357 1.0
Ca Ca18 1 0.77717057 0.86604602 0.55234383 1.0
Ca Ca19 1 0.13395398 0.91112456 0.55234383 1.0
Ca Ca20 1 0.08887544 0.22282943 0.55234383 1.0
Ca Ca21 1 0.86604602 0.77717057 0.05234383 1.0
Ca Ca22 1 0.91112456 0.13395398 0.05234383 1.0
Ca Ca23 1 0.22282943 0.08887544 0.05234383 1.0
Ca Ca24 1 0.76823373 0.91813410 0.89434279 1.0
Ca Ca25 1 0.08186590 0.85009963 0.89434279 1.0
Ca Ca26 1 0.14990037 0.23176627 0.89434279 1.0
Ca Ca27 1 0.91813410 0.76823373 0.39434279 1.0
Ca Ca28 1 0.85009963 0.08186590 0.39434279 1.0
Ca Ca29 1 0.23176627 0.14990037 0.39434279 1.0
Ca Ca30 1 0.81989961 0.25687820 0.65096879 1.0
Ca Ca31 1 0.74312180 0.56302041 0.65096879 1.0
Ca Ca32 1 0.43697959 0.18010039 0.65096879 1.0
Ca Ca33 1 0.25687820 0.81989961 0.15096879 1.0
Ca Ca34 1 0.56302041 0.74312180 0.15096879 1.0
Ca Ca35 1 0.18010039 0.43697959 0.15096879 1.0
Ca Ca36 1 0.47817984 0.59584025 0.65650622 1.0
Ca Ca37 1 0.40415975 0.88233958 0.65650622 1.0
Ca Ca38 1 0.11766042 0.52182016 0.65650622 1.0
Ca Ca39 1 0.59584025 0.47817984 0.15650622 1.0
Ca Ca40 1 0.88233958 0.40415975 0.15650622 1.0
Ca Ca41 1 0.52182016 0.11766042 0.15650622 1.0
Ca Ca42 1 0.47007593 0.89370662 0.00308951 1.0
Ca Ca43 1 0.10629338 0.57636931 0.00308951 1.0
Ca Ca44 1 0.42363069 0.52992407 0.00308951 1.0
Ca Ca45 1 0.89370662 0.47007593 0.50308951 1.0
Ca Ca46 1 0.57636931 0.10629338 0.50308951 1.0
Ca Ca47 1 0.52992407 0.42363069 0.50308951 1.0
Ca Ca48 1 0.74130966 0.18626515 0.99185895 1.0
Ca Ca49 1 0.81373485 0.55504451 0.99185895 1.0
Ca Ca50 1 0.44495549 0.25869034 0.99185895 1.0
Ca Ca51 1 0.18626515 0.74130966 0.49185895 1.0
Ca Ca52 1 0.55504451 0.81373485 0.49185895 1.0
Ca Ca53 1 0.25869034 0.44495549 0.49185895 1.0
Re Re54 1 0.90162457 0.13043441 0.70950014 1.0
Re Re55 1 0.86956559 0.77119016 0.70950014 1.0
Re Re56 1 0.22880984 0.09837543 0.70950014 1.0
Re Re57 1 0.13043441 0.90162457 0.20950014 1.0
Re Re58 1 0.77119016 0.86956559 0.20950014 1.0
Re Re59 1 0.09837543 0.22880984 0.20950014 1.0
Re Re60 1 0.89206818 0.44502862 0.84064193 1.0
Re Re61 1 0.55497138 0.44703956 0.84064193 1.0
Re Re62 1 0.55296044 0.10793182 0.84064193 1.0
Re Re63 1 0.44502862 0.89206818 0.34064193 1.0
Re Re64 1 0.44703956 0.55497138 0.34064193 1.0
Re Re65 1 0.10793182 0.55296044 0.34064193 1.0
Re Re66 1 0.55842953 0.79246411 0.83194042 1.0
Re Re67 1 0.20753589 0.76596442 0.83194042 1.0
Re Re68 1 0.23403558 0.44157047 0.83194042 1.0
Re Re69 1 0.79246411 0.55842953 0.33194042 1.0
Re Re70 1 0.76596442 0.20753589 0.33194042 1.0
Re Re71 1 0.44157047 0.23403558 0.33194042 1.0
N N72 1 0.00152369 0.13695618 0.79662391 1.0
N N73 1 0.86304382 0.86456851 0.79662391 1.0
N N74 1 0.13543149 0.99847631 0.79662391 1.0
N N75 1 0.13695618 0.00152369 0.29662391 1.0
N N76 1 0.86456851 0.86304382 0.29662391 1.0
N N77 1 0.99847631 0.13543149 0.29662391 1.0
N N78 1 0.60920321 0.87812067 0.97359979 1.0
N N79 1 0.12187933 0.73108255 0.97359979 1.0
N N80 1 0.26891745 0.39079679 0.97359979 1.0
N N81 1 0.87812067 0.60920321 0.47359979 1.0
N N82 1 0.73108255 0.12187933 0.47359979 1.0
N N83 1 0.39079679 0.26891745 0.47359979 1.0
N N84 1 0.94006348 0.21308721 0.56039921 1.0
N N85 1 0.78691279 0.72697627 0.56039921 1.0
N N86 1 0.27302373 0.05993652 0.56039921 1.0
N N87 1 0.21308721 0.94006348 0.06039921 1.0
N N88 1 0.72697627 0.78691279 0.06039921 1.0
N N89 1 0.05993652 0.27302373 0.06039921 1.0
N N90 1 0.65686030 0.16445880 0.73168372 1.0
N N91 1 0.83554120 0.49240250 0.73168372 1.0
N N92 1 0.50759750 0.34313970 0.73168372 1.0
N N93 1 0.16445880 0.65686030 0.23168372 1.0
N N94 1 0.49240250 0.83554120 0.23168372 1.0
N N95 1 0.34313970 0.50759750 0.23168372 1.0
N N96 1 0.80328960 0.34072369 0.92568713 1.0
N N97 1 0.65927631 0.46256591 0.92568713 1.0
N N98 1 0.53743409 0.19671040 0.92568713 1.0
N N99 1 0.34072369 0.80328960 0.42568713 1.0
N N100 1 0.46256591 0.65927631 0.42568713 1.0
N N101 1 0.19671040 0.53743409 0.42568713 1.0
N N102 1 0.64900789 0.81378092 0.70199921 1.0
N N103 1 0.18621908 0.83522697 0.70199921 1.0
N N104 1 0.16477303 0.35099211 0.70199921 1.0
N N105 1 0.81378092 0.64900789 0.20199921 1.0
N N106 1 0.83522697 0.18621908 0.20199921 1.0
N N107 1 0.35099211 0.16477303 0.20199921 1.0
N N108 1 0.57875690 0.05078718 0.98724173 1.0
N N109 1 0.94921282 0.52796972 0.98724173 1.0
N N110 1 0.47203028 0.42124310 0.98724173 1.0
N N111 1 0.05078718 0.57875690 0.48724173 1.0
N N112 1 0.52796972 0.94921282 0.48724173 1.0
N N113 1 0.42124310 0.47203028 0.48724173 1.0
N N114 1 0.96239452 0.41653318 0.72351326 1.0
N N115 1 0.58346682 0.54586233 0.72351326 1.0
N N116 1 0.45413767 0.03760548 0.72351326 1.0
N N117 1 0.41653318 0.96239452 0.22351326 1.0
N N118 1 0.54586233 0.58346682 0.22351326 1.0
N N119 1 0.03760548 0.45413767 0.22351326 1.0
N N120 1 0.83675857 0.16036670 0.83757506 1.0
N N121 1 0.83963330 0.67639187 0.83757506 1.0
N N122 1 0.32360813 0.16324143 0.83757506 1.0
N N123 1 0.16036670 0.83675857 0.33757506 1.0
N N124 1 0.67639187 0.83963330 0.33757506 1.0
N N125 1 0.16324143 0.32360813 0.33757506 1.0
N N126 1 0.52040224 0.67824192 0.90775462 1.0
N N127 1 0.32175808 0.84216032 0.90775462 1.0
N N128 1 0.15783968 0.47959776 0.90775462 1.0
N N129 1 0.67824192 0.52040224 0.40775462 1.0
N N130 1 0.84216032 0.32175808 0.40775462 1.0
N N131 1 0.47959776 0.15783968 0.40775462 1.0
N N132 1 0.82062113 0.01412826 0.64144321 1.0
N N133 1 0.98587174 0.80649387 0.64144321 1.0
N N134 1 0.19350613 0.17937887 0.64144321 1.0
N N135 1 0.01412826 0.82062113 0.14144321 1.0
N N136 1 0.80649387 0.98587174 0.14144321 1.0
N N137 1 0.17937887 0.19350613 0.14144321 1.0
N N138 1 0.46417430 0.79794512 0.74748164 1.0
N N139 1 0.20205488 0.66623018 0.74748164 1.0
N N140 1 0.33376982 0.53582570 0.74748164 1.0
N N141 1 0.79794512 0.46417430 0.24748164 1.0
N N142 1 0.66623018 0.20205488 0.24748164 1.0
N N143 1 0.53582570 0.33376982 0.24748164 1.0