Ba(CrN2)2
传统材料 TRAMP-ID: mp-1029568 · 空间群: Pa-3 (#205)
基础信息
化学式
Ba(CrN2)2
MP-ID
mp-1029568
元素数
3
位点数
84
密度
4.6463
g/cm³
体积
1,275.23
ų
晶胞参数 a
10.8442
Å
晶胞参数 b
10.8442
Å
晶胞参数 c
10.8442
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
-0.75807
eV/atom
能量/原子
-8.55496
eV/atom
凸包距离
0.1112
eV/atom
未修正能量
-8.3487
eV/atom
体积/原子
15.18
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
7.9589
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.006240
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
0.461
家族
Interstitial Alloy
基质元素
N · 0.571
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1029568
参考引用
The crystal structure and related material properties of Ba(CrN2)2 were obtained from the Materials Project database (MP-ID: mp-1029568, 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_Ba(CrN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84417600
_cell_length_b 10.84417600
_cell_length_c 10.84417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CrN2)2
_chemical_formula_sum 'Ba12 Cr24 N48'
_cell_volume 1275.23338135
_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
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba4 1 0.12669100 0.87330900 0.37330900 1.0
Ba Ba5 1 0.87330900 0.37330900 0.12669100 1.0
Ba Ba6 1 0.37330900 0.12669100 0.87330900 1.0
Ba Ba7 1 0.62669100 0.62669100 0.62669100 1.0
Ba Ba8 1 0.87330900 0.12669100 0.62669100 1.0
Ba Ba9 1 0.12669100 0.62669100 0.87330900 1.0
Ba Ba10 1 0.62669100 0.87330900 0.12669100 1.0
Ba Ba11 1 0.37330900 0.37330900 0.37330900 1.0
Cr Cr12 1 0.38798000 0.69195300 0.34468800 1.0
Cr Cr13 1 0.61202000 0.19195300 0.15531200 1.0
Cr Cr14 1 0.11202000 0.30804700 0.84468800 1.0
Cr Cr15 1 0.88798000 0.80804700 0.65531200 1.0
Cr Cr16 1 0.34468800 0.38798000 0.69195300 1.0
Cr Cr17 1 0.15531200 0.61202000 0.19195300 1.0
Cr Cr18 1 0.84468800 0.11202000 0.30804700 1.0
Cr Cr19 1 0.65531200 0.88798000 0.80804700 1.0
Cr Cr20 1 0.69195300 0.34468800 0.38798000 1.0
Cr Cr21 1 0.19195300 0.15531200 0.61202000 1.0
Cr Cr22 1 0.30804700 0.84468800 0.11202000 1.0
Cr Cr23 1 0.80804700 0.65531200 0.88798000 1.0
Cr Cr24 1 0.61202000 0.30804700 0.65531200 1.0
Cr Cr25 1 0.38798000 0.80804700 0.84468800 1.0
Cr Cr26 1 0.88798000 0.69195300 0.15531200 1.0
Cr Cr27 1 0.11202000 0.19195300 0.34468800 1.0
Cr Cr28 1 0.65531200 0.61202000 0.30804700 1.0
Cr Cr29 1 0.84468800 0.38798000 0.80804700 1.0
Cr Cr30 1 0.15531200 0.88798000 0.69195300 1.0
Cr Cr31 1 0.34468800 0.11202000 0.19195300 1.0
Cr Cr32 1 0.30804700 0.65531200 0.61202000 1.0
Cr Cr33 1 0.80804700 0.84468800 0.38798000 1.0
Cr Cr34 1 0.69195300 0.15531200 0.88798000 1.0
Cr Cr35 1 0.19195300 0.34468800 0.11202000 1.0
N N36 1 0.37761000 0.83195000 0.25937500 1.0
N N37 1 0.62239000 0.33195000 0.24062500 1.0
N N38 1 0.12239000 0.16805000 0.75937500 1.0
N N39 1 0.87761000 0.66805000 0.74062500 1.0
N N40 1 0.25937500 0.37761000 0.83195000 1.0
N N41 1 0.24062500 0.62239000 0.33195000 1.0
N N42 1 0.75937500 0.12239000 0.16805000 1.0
N N43 1 0.74062500 0.87761000 0.66805000 1.0
N N44 1 0.83195000 0.25937500 0.37761000 1.0
N N45 1 0.33195000 0.24062500 0.62239000 1.0
N N46 1 0.16805000 0.75937500 0.12239000 1.0
N N47 1 0.66805000 0.74062500 0.87761000 1.0
N N48 1 0.62239000 0.16805000 0.74062500 1.0
N N49 1 0.37761000 0.66805000 0.75937500 1.0
N N50 1 0.87761000 0.83195000 0.24062500 1.0
N N51 1 0.12239000 0.33195000 0.25937500 1.0
N N52 1 0.74062500 0.62239000 0.16805000 1.0
N N53 1 0.75937500 0.37761000 0.66805000 1.0
N N54 1 0.24062500 0.87761000 0.83195000 1.0
N N55 1 0.25937500 0.12239000 0.33195000 1.0
N N56 1 0.16805000 0.74062500 0.62239000 1.0
N N57 1 0.66805000 0.75937500 0.37761000 1.0
N N58 1 0.83195000 0.24062500 0.87761000 1.0
N N59 1 0.33195000 0.25937500 0.12239000 1.0
N N60 1 0.41423300 0.72535100 0.50242000 1.0
N N61 1 0.58576700 0.22535100 0.99758000 1.0
N N62 1 0.08576700 0.27464900 0.00242000 1.0
N N63 1 0.91423300 0.77464900 0.49758000 1.0
N N64 1 0.50242000 0.41423300 0.72535100 1.0
N N65 1 0.99758000 0.58576700 0.22535100 1.0
N N66 1 0.00242000 0.08576700 0.27464900 1.0
N N67 1 0.49758000 0.91423300 0.77464900 1.0
N N68 1 0.72535100 0.50242000 0.41423300 1.0
N N69 1 0.22535100 0.99758000 0.58576700 1.0
N N70 1 0.27464900 0.00242000 0.08576700 1.0
N N71 1 0.77464900 0.49758000 0.91423300 1.0
N N72 1 0.58576700 0.27464900 0.49758000 1.0
N N73 1 0.41423300 0.77464900 0.00242000 1.0
N N74 1 0.91423300 0.72535100 0.99758000 1.0
N N75 1 0.08576700 0.22535100 0.50242000 1.0
N N76 1 0.49758000 0.58576700 0.27464900 1.0
N N77 1 0.00242000 0.41423300 0.77464900 1.0
N N78 1 0.99758000 0.91423300 0.72535100 1.0
N N79 1 0.50242000 0.08576700 0.22535100 1.0
N N80 1 0.27464900 0.49758000 0.58576700 1.0
N N81 1 0.77464900 0.00242000 0.41423300 1.0
N N82 1 0.72535100 0.99758000 0.91423300 1.0
N N83 1 0.22535100 0.50242000 0.08576700 1.0