Ca3N2
弹性数据 ELAMP-ID: mp-844 · 空间群: Ia-3 (#206)
基础信息
化学式
Ca3N2
MP-ID
mp-844
元素数
2
位点数
40
密度
2.6349
g/cm³
体积
747.41
ų
晶胞参数 a
9.9021
Å
晶胞参数 b
9.9021
Å
晶胞参数 c
9.9021
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Ia-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 19.01 | 4.6679 | 1.7 | (1,-2,0) |
| 19.01 | 4.6679 | 18.6 | (2,-1,-1) |
| 27.01 | 3.3007 | 15.4 | (3,-1,-1) |
| 29.22 | 3.0559 | 82.0 | (3,0,-2) |
| 31.29 | 2.8585 | 81.0 | (2,2,-2) |
| 33.24 | 2.6950 | 1.7 | (3,1,-2) |
| 36.87 | 2.4377 | 69.5 | (4,-1,-2) |
| 40.22 | 2.2424 | 8.7 | (4,0,-3) |
| 43.34 | 2.0875 | 7.5 | (4,1,-3) |
| 44.84 | 2.0213 | 100.0 | (4,0,-4) |
| 49.12 | 1.8548 | 5.4 | (5,-2,-3) |
| 50.48 | 1.8079 | 1.1 | (4,2,-4) |
| 51.82 | 1.7643 | 8.8 | (5,0,-4) |
| 53.13 | 1.7237 | 1.6 | (5,-3,-3) |
| 54.42 | 1.6858 | 5.9 | (5,-4,1) |
| 54.42 | 1.6858 | 2.9 | (5,1,-4) |
| 55.70 | 1.6504 | 8.9 | (6,-2,-2) |
| 55.70 | 1.6504 | 3.0 | (2,2,-6) |
| 56.95 | 1.6170 | 1.1 | (6,-3,-1) |
| 56.95 | 1.6170 | 1.5 | (4,3,-4) |
| 59.40 | 1.5560 | 3.9 | (3,-6,0) |
| 59.40 | 1.5560 | 38.2 | (5,-3,-4) |
| 64.13 | 1.4521 | 2.5 | (4,-6,-1) |
| 64.13 | 1.4521 | 26.6 | (6,0,-1) |
能量属性
形成能/原子
-0.95972
eV/atom
能量/原子
-8.83420
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.8342
eV/atom
体积/原子
18.69
ų
c/a 比
1.0000
电子属性
金属性
非金属
带隙
1.111
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
KVRH
67.434
GPa
GVRH
33.750
GPa
杨氏模量 E
86.774
GPa
泊松比 ν
0.286
Pugh 比 K/G
1.998
维氏硬度估算
3.972
GPa
韧性
Brittle
各向异性
0.000
拉梅 λ
44.934
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Ca · 0.600
元素家族
Alkali-AlkEarth
溶质分数
0.400
间隙分数
0.400
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0000
均匀泊松比 ν
0.2860
Debye 温度
447.6
K
声速
3,990.3
m/s
均匀度
0.2860
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-844
参考引用
The crystal structure and related material properties of Ca3N2 were obtained from the Materials Project database (MP-ID: mp-844, 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_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90207371
_cell_length_b 9.90207415
_cell_length_c 9.90207309
_cell_angle_alpha 109.47121846
_cell_angle_beta 109.47121936
_cell_angle_gamma 109.47122396
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3N2
_chemical_formula_sum 'Ca24 N16'
_cell_volume 747.40597751
_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 0.04391261 0.27153737 0.00695768 1.0
Ca Ca1 1 0.27237624 0.73542131 0.22846263 1.0
Ca Ca2 1 0.76457869 0.03695393 0.49304232 1.0
Ca Ca3 1 0.45608739 0.46304607 0.22762376 1.0
Ca Ca4 1 0.22762376 0.45608739 0.46304607 1.0
Ca Ca5 1 0.27153737 0.00695768 0.04391261 1.0
Ca Ca6 1 0.22846263 0.27237624 0.73542131 1.0
Ca Ca7 1 0.03695393 0.49304232 0.76457869 1.0
Ca Ca8 1 0.49304232 0.76457869 0.03695393 1.0
Ca Ca9 1 0.73542131 0.22846263 0.27237624 1.0
Ca Ca10 1 0.00695768 0.04391261 0.27153737 1.0
Ca Ca11 1 0.46304607 0.22762376 0.45608739 1.0
Ca Ca12 1 0.96304607 0.50695768 0.23542131 1.0
Ca Ca13 1 0.77153737 0.72762376 0.26457869 1.0
Ca Ca14 1 0.72846263 0.99304232 0.95608739 1.0
Ca Ca15 1 0.77237624 0.54391261 0.53695393 1.0
Ca Ca16 1 0.54391261 0.53695393 0.77237624 1.0
Ca Ca17 1 0.23542131 0.96304607 0.50695768 1.0
Ca Ca18 1 0.72762376 0.26457869 0.77153737 1.0
Ca Ca19 1 0.95608739 0.72846263 0.99304232 1.0
Ca Ca20 1 0.50695768 0.23542131 0.96304607 1.0
Ca Ca21 1 0.26457869 0.77153737 0.72762376 1.0
Ca Ca22 1 0.99304232 0.95608739 0.72846263 1.0
Ca Ca23 1 0.53695393 0.77237624 0.54391261 1.0
N N24 1 0.25000000 0.71035616 0.46035616 1.0
N N25 1 0.03964384 0.75000000 0.78964384 1.0
N N26 1 0.78964384 0.03964384 0.75000000 1.0
N N27 1 0.46035616 0.25000000 0.71035616 1.0
N N28 1 0.71035616 0.46035616 0.25000000 1.0
N N29 1 0.75000000 0.78964384 0.03964384 1.0
N N30 1 0.75000000 0.28964384 0.53964384 1.0
N N31 1 0.96035616 0.25000000 0.21035616 1.0
N N32 1 0.21035616 0.96035616 0.25000000 1.0
N N33 1 0.53964384 0.75000000 0.28964384 1.0
N N34 1 0.28964384 0.53964384 0.75000000 1.0
N N35 1 0.25000000 0.21035616 0.96035616 1.0
N N36 1 0.00000000 0.50000000 -0.00000000 1.0
N N37 1 0.50000000 -0.00000000 -0.00000000 1.0
N N38 1 0.00000000 -0.00000000 0.50000000 1.0
N N39 1 0.50000000 0.50000000 0.50000000 1.0
