基础信息
化学式
Ca2NF
MP-ID
mp-685352
元素数
3
位点数
96
密度
2.9388
g/cm³
体积
1,534.57
ų
晶胞参数 a
7.1322
Å
晶胞参数 b
7.1322
Å
晶胞参数 c
34.8484
Å
α 角
89.74
°
β 角
89.74
°
γ 角
59.96
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 15.21 | 5.8246 | 3.5 | (1,0,-1,2) |
| 15.26 | 5.8080 | 1.4 | (0,0,0,6) |
| 30.70 | 2.9123 | 29.9 | (2,0,-2,4) |
| 30.76 | 2.9064 | 15.3 | (2,2,-4,-4) |
| 30.79 | 2.9040 | 15.8 | (0,0,0,12) |
| 35.54 | 2.5260 | 49.6 | (2,2,-4,8) |
| 35.69 | 2.5156 | 100.0 | (2,0,-2,-8) |
| 38.91 | 2.3148 | 2.0 | (3,1,-4,2) |
| 38.92 | 2.3139 | 2.0 | (2,0,-2,10) |
| 38.94 | 2.3130 | 1.9 | (2,-1,-1,2) |
| 38.95 | 2.3126 | 2.0 | (3,2,-5,-2) |
| 38.98 | 2.3107 | 1.6 | (1,0,-1,14) |
| 46.72 | 1.9442 | 1.4 | (3,2,-5,10) |
| 46.79 | 1.9415 | 3.0 | (3,0,-3,6) |
| 46.87 | 1.9383 | 1.3 | (3,0,-3,-6) |
| 46.88 | 1.9379 | 1.3 | (2,-1,-1,-10) |
| 46.89 | 1.9376 | 1.3 | (3,3,-6,-6) |
| 46.93 | 1.9360 | 1.4 | (0,0,0,18) |
| 51.24 | 1.7830 | 29.4 | (4,2,-6,0) |
| 51.27 | 1.7820 | 14.7 | (2,-2,0,0) |
| 51.27 | 1.7819 | 28.1 | (2,0,-2,16) |
| 51.47 | 1.7756 | 14.5 | (2,2,-4,-16) |
| 60.84 | 1.5226 | 3.6 | (4,2,-6,12) |
| 60.86 | 1.5221 | 1.7 | (4,4,-8,4) |
能量属性
形成能/原子
-2.17380
eV/atom
能量/原子
-5.73981
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.6243
eV/atom
体积/原子
15.99
ų
c/a 比
4.8861
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
Yes
总磁矩
0.1399
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.000090
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 · 0.500
元素家族
Alkali-AlkEarth
溶质分数
0.500
间隙分数
0.250
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0397
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.6442
J/mol·K
Ω 参数
0.0865
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.276%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.2983
越小混合越稳定
VEC
3.500
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-58.601
kJ/mol 且负值为放热混合
熵归一化
0.9464
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-685352
参考引用
The crystal structure and related material properties of Ca2NF were obtained from the Materials Project database (MP-ID: mp-685352, 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_Ca2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13219094
_cell_length_b 7.13219094
_cell_length_c 34.84837779
_cell_angle_alpha 89.73580214
_cell_angle_beta 89.73580214
_cell_angle_gamma 59.96218520
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NF
_chemical_formula_sum 'Ca48 N24 F24'
_cell_volume 1534.57229770
_cell_formula_units_Z 24
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 0.34423600 0.34423600 0.95780800 1.0
Ca Ca1 1 0.49544200 0.49544200 0.87769000 1.0
Ca Ca2 1 0.34989700 0.79210900 0.95431500 1.0
Ca Ca3 1 0.79210900 0.34989700 0.95431500 1.0
Ca Ca4 1 0.53064100 0.98261900 0.87376500 1.0
Ca Ca5 1 0.68123400 0.68123400 0.78846000 1.0
Ca Ca6 1 0.83363800 0.83363800 0.71306300 1.0
Ca Ca7 1 0.68128300 0.13916700 0.78820300 1.0
Ca Ca8 1 0.98261900 0.53064100 0.87376500 1.0
Ca Ca9 1 0.82317600 0.82317600 0.95107700 1.0
Ca Ca10 1 0.98083400 0.98083400 0.87521600 1.0
Ca Ca11 1 0.13916700 0.68128300 0.78820300 1.0
Ca Ca12 1 0.86349900 0.31899200 0.70979100 1.0
Ca Ca13 1 0.01499700 0.01499700 0.62355700 1.0
Ca Ca14 1 0.16700800 0.16700800 0.54770600 1.0
Ca Ca15 1 0.01459100 0.47030800 0.62337200 1.0
Ca Ca16 1 0.31899200 0.86349900 0.70979100 1.0
Ca Ca17 1 0.16606100 0.16606100 0.78580900 1.0
Ca Ca18 1 0.31834600 0.31834600 0.70980700 1.0
Ca Ca19 1 0.47030800 0.01459100 0.62337200 1.0
Ca Ca20 1 0.19649300 0.65221400 0.54404800 1.0
Ca Ca21 1 0.34843100 0.34843100 0.45707500 1.0
Ca Ca22 1 0.50035600 0.50035600 0.38097300 1.0
Ca Ca23 1 0.34797100 0.80319800 0.45691800 1.0
Ca Ca24 1 0.65221400 0.19649300 0.54404800 1.0
Ca Ca25 1 0.49961500 0.49961500 0.61973900 1.0
Ca Ca26 1 0.65170700 0.65170700 0.54387800 1.0
Ca Ca27 1 0.80319800 0.34797100 0.45691800 1.0
Ca Ca28 1 0.52978700 0.98543700 0.37739600 1.0
Ca Ca29 1 0.68174300 0.68174300 0.29032800 1.0
Ca Ca30 1 0.83402300 0.83402300 0.21443100 1.0
Ca Ca31 1 0.68112300 0.13659400 0.29028800 1.0
Ca Ca32 1 0.83301500 0.83301500 0.45315600 1.0
Ca Ca33 1 0.98543700 0.52978700 0.37739600 1.0
Ca Ca34 1 0.98508800 0.98508800 0.37720800 1.0
Ca Ca35 1 0.13659400 0.68112300 0.29028800 1.0
Ca Ca36 1 0.86273300 0.31777500 0.21085000 1.0
Ca Ca37 1 0.01501600 0.01501600 0.12320800 1.0
Ca Ca38 1 0.17312300 0.17312300 0.04750100 1.0
Ca Ca39 1 0.01361600 0.47096400 0.12429400 1.0
Ca Ca40 1 0.31777500 0.86273300 0.21085000 1.0
Ca Ca41 1 0.16647100 0.16647100 0.28642300 1.0
Ca Ca42 1 0.31829700 0.31829700 0.21047800 1.0
Ca Ca43 1 0.47096400 0.01361600 0.12429400 1.0
Ca Ca44 1 0.20022600 0.64525400 0.04622300 1.0
Ca Ca45 1 0.64525400 0.20022600 0.04622300 1.0
Ca Ca46 1 0.50303700 0.50303700 0.12075100 1.0
Ca Ca47 1 0.65413100 0.65413100 0.04268700 1.0
N N48 1 0.16334800 0.66144900 0.91658200 1.0
N N49 1 0.66144900 0.16334800 0.91658200 1.0
N N50 1 0.66304500 0.66304500 0.91505600 1.0
N N51 1 0.49851400 0.00099200 0.74924900 1.0
N N52 1 0.00099200 0.49851400 0.74924900 1.0
N N53 1 0.83413100 0.83413100 0.83149400 1.0
N N54 1 0.00084200 0.00084200 0.74898500 1.0
N N55 1 0.83267200 0.33365800 0.58335400 1.0
N N56 1 0.33365800 0.83267200 0.58335400 1.0
N N57 1 0.16679600 0.16679600 0.66591400 1.0
N N58 1 0.16648700 0.66676800 0.41668000 1.0
N N59 1 0.33365500 0.33365500 0.58333300 1.0
N N60 1 0.66676800 0.16648700 0.41668000 1.0
N N61 1 0.49995100 0.49995100 0.49994900 1.0
N N62 1 0.50029500 0.99963200 0.24992600 1.0
N N63 1 0.66670800 0.66670800 0.41670600 1.0
N N64 1 0.99963200 0.50029500 0.24992600 1.0
N N65 1 0.83324700 0.83324700 0.33327700 1.0
N N66 1 0.83731300 0.33254600 0.08289100 1.0
N N67 1 0.99980300 0.99980300 0.25015900 1.0
N N68 1 0.33254600 0.83731300 0.08289100 1.0
N N69 1 0.16583800 0.16583800 0.16699800 1.0
N N70 1 0.33534100 0.33534100 0.08487500 1.0
N N71 1 0.49864200 0.49864200 0.00024200 1.0
F F72 1 0.14608800 0.14608800 0.97728100 1.0
F F73 1 0.98061600 0.57273100 0.00578600 1.0
F F74 1 0.49997600 0.49997600 0.74290300 1.0
F F75 1 0.35049400 0.80007100 0.82866800 1.0
F F76 1 0.57273100 0.98061600 0.00578600 1.0
F F77 1 0.80007100 0.35049400 0.82866800 1.0
F F78 1 0.83339200 0.83339200 0.58158600 1.0
F F79 1 0.66928200 0.16132000 0.66559400 1.0
F F80 1 0.16132000 0.66928200 0.66559400 1.0
F F81 1 0.34791500 0.34791500 0.82896900 1.0
F F82 1 0.00073600 0.49823800 0.49918900 1.0
F F83 1 0.16675800 0.16675800 0.41505400 1.0
F F84 1 0.16420500 0.16420500 0.88377000 1.0
F F85 1 0.49823800 0.00073600 0.49918900 1.0
F F86 1 0.66955600 0.66955600 0.66559900 1.0
F F87 1 0.49999000 0.49999000 0.24863800 1.0
F F88 1 0.33394100 0.83236200 0.33248300 1.0
F F89 1 0.00071200 0.00071200 0.49919600 1.0
F F90 1 0.83236200 0.33394100 0.33248300 1.0
F F91 1 0.83623800 0.83623800 0.08888300 1.0
F F92 1 0.17135100 0.66411800 0.16623100 1.0
F F93 1 0.33423700 0.33423700 0.33241800 1.0
F F94 1 0.66515400 0.66515400 0.16516300 1.0
F F95 1 0.66411800 0.17135100 0.16623100 1.0
