基础信息
化学式
Ca8H3N4
MP-ID
mp-1002252
元素数
3
位点数
75
密度
2.4032
g/cm³
体积
1,311.72
ų
晶胞参数 a
7.1813
Å
晶胞参数 b
7.1830
Å
晶胞参数 c
29.6356
Å
α 角
96.92
°
β 角
90.04
°
γ 角
119.94
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
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 |
|---|---|---|---|
| 14.27 | 6.2072 | 19.6 | (1,0,0) |
| 15.10 | 5.8692 | 18.3 | (0,0,5) |
| 15.11 | 5.8618 | 14.2 | (1,-1,2) |
| 18.05 | 4.9148 | 11.8 | (0,1,3) |
| 28.77 | 3.1036 | 52.4 | (2,0,0) |
| 29.84 | 2.9942 | 100.0 | (0,2,-4) |
| 30.46 | 2.9346 | 44.9 | (0,0,10) |
| 30.50 | 2.9309 | 45.4 | (2,-2,4) |
| 35.33 | 2.5405 | 60.8 | (2,-2,-6) |
| 36.57 | 2.4574 | 27.1 | (0,2,6) |
| 37.25 | 2.4140 | 4.8 | (0,2,-9) |
| 38.94 | 2.3127 | 4.1 | (1,2,-4) |
| 40.62 | 2.2210 | 3.0 | (1,-3,6) |
| 40.80 | 2.2118 | 35.3 | (2,0,-10) |
| 43.15 | 2.0967 | 2.9 | (3,-2,-6) |
| 43.74 | 2.0697 | 2.9 | (0,3,-1) |
| 43.75 | 2.0691 | 1.8 | (3,0,0) |
| 43.94 | 2.0608 | 30.5 | (2,0,10) |
| 46.41 | 1.9564 | 1.6 | (0,0,15) |
| 46.42 | 1.9563 | 2.4 | (2,-2,-11) |
| 46.45 | 1.9549 | 1.9 | (3,-3,-4) |
| 46.48 | 1.9539 | 1.2 | (3,-3,6) |
| 49.03 | 1.8578 | 8.9 | (0,2,-14) |
| 50.37 | 1.8116 | 1.8 | (2,-3,-9) |
能量属性
形成能/原子
-0.37858
eV/atom
能量/原子
-7.25769
eV/atom
凸包距离
0.5575
eV/atom
未修正能量
-4.1948
eV/atom
体积/原子
17.49
ų
c/a 比
4.1268
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
4.8221
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.003680
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
Ca · 0.533
元素家族
Alkali-AlkEarth
溶质分数
0.467
间隙分数
0.267
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0096
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3939
J/mol·K
Ω 参数
0.0773
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
56.528%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8849
越小混合越稳定
VEC
2.600
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-66.675
kJ/mol 且负值为放热混合
熵归一化
0.9190
固溶体倾向
0
相趋势
AM
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-1002252
参考引用
The crystal structure and related material properties of Ca8H3N4 were obtained from the Materials Project database (MP-ID: mp-1002252, 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_Ca8H3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18130900
_cell_length_b 7.18303560
_cell_length_c 29.63560156
_cell_angle_alpha 96.91735699
_cell_angle_beta 90.04104681
_cell_angle_gamma 119.94335489
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca8H3N4
_chemical_formula_sum 'Ca40 H15 N20'
_cell_volume 1311.72295152
_cell_formula_units_Z 5
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 0.25913300 0.57723700 0.05311600 1.0
Ca Ca1 1 0.26508400 0.30886100 0.14245800 1.0
Ca Ca2 1 0.71560200 0.58215900 0.05197400 1.0
Ca Ca3 1 0.25942100 0.12945900 0.05276700 1.0
Ca Ca4 1 0.26157400 0.98131700 0.25232500 1.0
Ca Ca5 1 0.73535300 0.27053900 0.14724900 1.0
Ca Ca6 1 0.74104900 0.09115600 0.05755300 1.0
Ca Ca7 1 0.28819500 0.82283000 0.14689600 1.0
Ca Ca8 1 0.26371600 0.70887300 0.34246400 1.0
Ca Ca9 1 0.71231900 0.97804200 0.25276300 1.0
Ca Ca10 1 0.73734700 0.81769500 0.14803600 1.0
Ca Ca11 1 0.26364100 0.52946900 0.25276300 1.0
Ca Ca12 1 0.26160100 0.38140300 0.45232600 1.0
Ca Ca13 1 0.73626400 0.67052500 0.34725600 1.0
Ca Ca14 1 0.73630900 0.49113700 0.25755000 1.0
Ca Ca15 1 0.28768500 0.22196400 0.34725800 1.0
Ca Ca16 1 0.71230400 0.37802500 0.45274900 1.0
Ca Ca17 1 0.26372400 0.10887900 0.54245800 1.0
Ca Ca18 1 0.73838500 0.21858800 0.34768300 1.0
Ca Ca19 1 0.26372100 0.92945800 0.45275300 1.0
Ca Ca20 1 0.26161500 0.78141200 0.65231700 1.0
Ca Ca21 1 0.73627900 0.07054200 0.54724700 1.0
Ca Ca22 1 0.28769600 0.62197500 0.54725100 1.0
Ca Ca23 1 0.73627600 0.89112100 0.45754200 1.0
Ca Ca24 1 0.26369100 0.50886300 0.74245000 1.0
Ca Ca25 1 0.71231500 0.77803600 0.65274200 1.0
Ca Ca26 1 0.73839900 0.61859700 0.54767400 1.0
Ca Ca27 1 0.26373600 0.32947500 0.65274400 1.0
Ca Ca28 1 0.26265300 0.18230500 0.85196400 1.0
Ca Ca29 1 0.73635900 0.47053100 0.74723700 1.0
Ca Ca30 1 0.73628400 0.29112700 0.65753600 1.0
Ca Ca31 1 0.28768100 0.02195800 0.74723700 1.0
Ca Ca32 1 0.25895100 0.90884400 0.94244700 1.0
Ca Ca33 1 0.71180500 0.17717000 0.85310400 1.0
Ca Ca34 1 0.73842600 0.01868300 0.74767500 1.0
Ca Ca35 1 0.26464700 0.72946100 0.85275100 1.0
Ca Ca36 1 0.74057900 0.87054100 0.94723300 1.0
Ca Ca37 1 0.73491600 0.69113900 0.85754200 1.0
Ca Ca38 1 0.28439800 0.41784100 0.94802600 1.0
Ca Ca39 1 0.74086700 0.42276300 0.94688400 1.0
H H40 1 0.00000000 0.00000000 0.00000000 1.0
H H41 1 0.00000000 0.50000000 0.00000000 1.0
H H42 1 0.99991500 0.90001900 0.20000000 1.0
H H43 1 0.00000900 0.30000900 0.39999600 1.0
H H44 1 0.50000200 0.40004600 0.20000100 1.0
H H45 1 0.99915500 0.70001300 0.09999400 1.0
H H46 1 0.00001700 0.10001700 0.29999100 1.0
H H47 1 0.99999100 0.69999100 0.60000400 1.0
H H48 1 0.50000100 0.80000200 0.39999600 1.0
H H49 1 0.00084500 0.29998700 0.90000600 1.0
H H50 1 0.00008500 0.09998100 0.80000000 1.0
H H51 1 0.99998300 0.89998300 0.70000900 1.0
H H52 1 0.49999900 0.19999800 0.60000400 1.0
H H53 1 0.00000000 0.50000000 0.50000000 1.0
H H54 1 0.49999800 0.59995400 0.79999900 1.0
N N55 1 0.50000000 0.50000000 0.00000000 1.0
N N56 1 0.99972600 0.19962400 0.10014300 1.0
N N57 1 0.50039900 0.20038900 0.09984200 1.0
N N58 1 0.50001900 0.10002200 0.29998800 1.0
N N59 1 0.50015800 0.90001400 0.19999300 1.0
N N60 1 0.00002800 0.60001200 0.29999000 1.0
N N61 1 0.50000800 0.60000600 0.29999100 1.0
N N62 1 0.50032500 0.70002100 0.09999000 1.0
N N63 1 0.50000000 0.50000000 0.50000000 1.0
N N64 1 0.50001300 0.30000800 0.39999300 1.0
N N65 1 0.00000000 0.00000000 0.50000000 1.0
N N66 1 0.50000000 0.00000000 0.50000000 1.0
N N67 1 0.49998100 0.89997800 0.70001200 1.0
N N68 1 0.99997200 0.39998800 0.70001000 1.0
N N69 1 0.49998700 0.69999200 0.60000700 1.0
N N70 1 0.49999200 0.39999400 0.70000900 1.0
N N71 1 0.49984200 0.09998600 0.80000700 1.0
N N72 1 0.00027400 0.80037600 0.89985700 1.0
N N73 1 0.49960100 0.79961100 0.90015800 1.0
N N74 1 0.49967500 0.29997900 0.90001000 1.0
