Ca(CrN2)2
传统材料 TRAMP-ID: mp-1246562 · 空间群: Pa-3 (#205)
基础信息
化学式
Ca(CrN2)2
MP-ID
mp-1246562
元素数
3
位点数
84
密度
3.7278
g/cm³
体积
1,069.59
ų
晶胞参数 a
10.2268
Å
晶胞参数 b
10.2268
Å
晶胞参数 c
10.2268
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.71998
eV/atom
能量/原子
-11.24855
eV/atom
凸包距离
0.0987
eV/atom
未修正能量
-8.2998
eV/atom
体积/原子
12.73
ų
c/a 比
1.0000
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
24.0000
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.022440
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 · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.571
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.496
家族
Interstitial Alloy
基质元素
N · 0.571
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-1246562
参考引用
The crystal structure and related material properties of Ca(CrN2)2 were obtained from the Materials Project database (MP-ID: mp-1246562, 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_Ca(CrN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22678939
_cell_length_b 10.22678939
_cell_length_c 10.22678939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CrN2)2
_chemical_formula_sum 'Ca12 Cr24 N48'
_cell_volume 1069.59148438
_cell_formula_units_Z 12
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 0.50000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca2 1 -0.00000000 0.50000000 0.50000000 1.0
Ca Ca3 1 -0.00000000 0.00000000 0.00000000 1.0
Ca Ca4 1 0.12269047 0.87730953 0.37730953 1.0
Ca Ca5 1 0.87730953 0.37730953 0.12269047 1.0
Ca Ca6 1 0.37730953 0.12269047 0.87730953 1.0
Ca Ca7 1 0.62269047 0.62269047 0.62269047 1.0
Ca Ca8 1 0.87730953 0.12269047 0.62269047 1.0
Ca Ca9 1 0.12269047 0.62269047 0.87730953 1.0
Ca Ca10 1 0.62269047 0.87730953 0.12269047 1.0
Ca Ca11 1 0.37730953 0.37730953 0.37730953 1.0
Cr Cr12 1 0.37620566 0.70205701 0.36379907 1.0
Cr Cr13 1 0.62379434 0.20205701 0.13620093 1.0
Cr Cr14 1 0.12379434 0.29794299 0.86379907 1.0
Cr Cr15 1 0.87620566 0.79794299 0.63620093 1.0
Cr Cr16 1 0.36379907 0.37620566 0.70205701 1.0
Cr Cr17 1 0.13620093 0.62379434 0.20205701 1.0
Cr Cr18 1 0.86379907 0.12379434 0.29794299 1.0
Cr Cr19 1 0.63620093 0.87620566 0.79794299 1.0
Cr Cr20 1 0.70205701 0.36379907 0.37620566 1.0
Cr Cr21 1 0.20205701 0.13620093 0.62379434 1.0
Cr Cr22 1 0.29794299 0.86379907 0.12379434 1.0
Cr Cr23 1 0.79794299 0.63620093 0.87620566 1.0
Cr Cr24 1 0.62379434 0.29794299 0.63620093 1.0
Cr Cr25 1 0.37620566 0.79794299 0.86379907 1.0
Cr Cr26 1 0.87620566 0.70205701 0.13620093 1.0
Cr Cr27 1 0.12379434 0.20205701 0.36379907 1.0
Cr Cr28 1 0.63620093 0.62379434 0.29794299 1.0
Cr Cr29 1 0.86379907 0.37620566 0.79794299 1.0
Cr Cr30 1 0.13620093 0.87620566 0.70205701 1.0
Cr Cr31 1 0.36379907 0.12379434 0.20205701 1.0
Cr Cr32 1 0.29794299 0.63620093 0.62379434 1.0
Cr Cr33 1 0.79794299 0.86379907 0.37620566 1.0
Cr Cr34 1 0.70205701 0.13620093 0.87620566 1.0
Cr Cr35 1 0.20205701 0.36379907 0.12379434 1.0
N N36 1 0.35940390 0.85837393 0.28600882 1.0
N N37 1 0.64059610 0.35837393 0.21399118 1.0
N N38 1 0.14059610 0.14162607 0.78600882 1.0
N N39 1 0.85940390 0.64162607 0.71399118 1.0
N N40 1 0.28600882 0.35940390 0.85837393 1.0
N N41 1 0.21399118 0.64059610 0.35837393 1.0
N N42 1 0.78600882 0.14059610 0.14162607 1.0
N N43 1 0.71399118 0.85940390 0.64162607 1.0
N N44 1 0.85837393 0.28600882 0.35940390 1.0
N N45 1 0.35837393 0.21399118 0.64059610 1.0
N N46 1 0.14162607 0.78600882 0.14059610 1.0
N N47 1 0.64162607 0.71399118 0.85940390 1.0
N N48 1 0.64059610 0.14162607 0.71399118 1.0
N N49 1 0.35940390 0.64162607 0.78600882 1.0
N N50 1 0.85940390 0.85837393 0.21399118 1.0
N N51 1 0.14059610 0.35837393 0.28600882 1.0
N N52 1 0.71399118 0.64059610 0.14162607 1.0
N N53 1 0.78600882 0.35940390 0.64162607 1.0
N N54 1 0.21399118 0.85940390 0.85837393 1.0
N N55 1 0.28600882 0.14059610 0.35837393 1.0
N N56 1 0.14162607 0.71399118 0.64059610 1.0
N N57 1 0.64162607 0.78600882 0.35940390 1.0
N N58 1 0.85837393 0.21399118 0.85940390 1.0
N N59 1 0.35837393 0.28600882 0.14059610 1.0
N N60 1 0.42163520 0.72223518 0.52876311 1.0
N N61 1 0.57836480 0.22223518 0.97123689 1.0
N N62 1 0.07836480 0.27776482 0.02876311 1.0
N N63 1 0.92163520 0.77776482 0.47123689 1.0
N N64 1 0.52876311 0.42163520 0.72223518 1.0
N N65 1 0.97123689 0.57836480 0.22223518 1.0
N N66 1 0.02876311 0.07836480 0.27776482 1.0
N N67 1 0.47123689 0.92163520 0.77776482 1.0
N N68 1 0.72223518 0.52876311 0.42163520 1.0
N N69 1 0.22223518 0.97123689 0.57836480 1.0
N N70 1 0.27776482 0.02876311 0.07836480 1.0
N N71 1 0.77776482 0.47123689 0.92163520 1.0
N N72 1 0.57836480 0.27776482 0.47123689 1.0
N N73 1 0.42163520 0.77776482 0.02876311 1.0
N N74 1 0.92163520 0.72223518 0.97123689 1.0
N N75 1 0.07836480 0.22223518 0.52876311 1.0
N N76 1 0.47123689 0.57836480 0.27776482 1.0
N N77 1 0.02876311 0.42163520 0.77776482 1.0
N N78 1 0.97123689 0.92163520 0.72223518 1.0
N N79 1 0.52876311 0.07836480 0.22223518 1.0
N N80 1 0.27776482 0.47123689 0.57836480 1.0
N N81 1 0.77776482 0.02876311 0.42163520 1.0
N N82 1 0.72223518 0.97123689 0.92163520 1.0
N N83 1 0.22223518 0.52876311 0.07836480 1.0