Ba(MnN2)2
传统材料 TRAMP-ID: mp-1245357 · 空间群: Pa-3 (#205)
基础信息
化学式
Ba(MnN2)2
MP-ID
mp-1245357
元素数
3
位点数
84
密度
4.8847
g/cm³
体积
1,236.98
ų
晶胞参数 a
10.7346
Å
晶胞参数 b
10.7346
Å
晶胞参数 c
10.7346
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
-0.59491
eV/atom
能量/原子
-8.25150
eV/atom
凸包距离
0.0544
eV/atom
未修正能量
-8.0452
eV/atom
体积/原子
14.73
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
No
总磁矩
0.0298
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
0.499
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-1245357
参考引用
The crystal structure and related material properties of Ba(MnN2)2 were obtained from the Materials Project database (MP-ID: mp-1245357, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ba(MnN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73464408
_cell_length_b 10.73464408
_cell_length_c 10.73464408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MnN2)2
_chemical_formula_sum 'Ba12 Mn24 N48'
_cell_volume 1236.98077055
_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 0.12479681 0.87520319 0.37520319 1.0
Ba Ba5 1 0.87520319 0.37520319 0.12479681 1.0
Ba Ba6 1 0.37520319 0.12479681 0.87520319 1.0
Ba Ba7 1 0.62479681 0.62479681 0.62479681 1.0
Ba Ba8 1 0.87520319 0.12479681 0.62479681 1.0
Ba Ba9 1 0.12479681 0.62479681 0.87520319 1.0
Ba Ba10 1 0.62479681 0.87520319 0.12479681 1.0
Ba Ba11 1 0.37520319 0.37520319 0.37520319 1.0
Mn Mn12 1 0.38546777 0.69348428 0.34722378 1.0
Mn Mn13 1 0.61453223 0.19348428 0.15277622 1.0
Mn Mn14 1 0.11453223 0.30651572 0.84722378 1.0
Mn Mn15 1 0.88546777 0.80651572 0.65277622 1.0
Mn Mn16 1 0.34722378 0.38546777 0.69348428 1.0
Mn Mn17 1 0.15277622 0.61453223 0.19348428 1.0
Mn Mn18 1 0.84722378 0.11453223 0.30651572 1.0
Mn Mn19 1 0.65277622 0.88546777 0.80651572 1.0
Mn Mn20 1 0.69348428 0.34722378 0.38546777 1.0
Mn Mn21 1 0.19348428 0.15277622 0.61453223 1.0
Mn Mn22 1 0.30651572 0.84722378 0.11453223 1.0
Mn Mn23 1 0.80651572 0.65277622 0.88546777 1.0
Mn Mn24 1 0.61453223 0.30651572 0.65277622 1.0
Mn Mn25 1 0.38546777 0.80651572 0.84722378 1.0
Mn Mn26 1 0.88546777 0.69348428 0.15277622 1.0
Mn Mn27 1 0.11453223 0.19348428 0.34722378 1.0
Mn Mn28 1 0.65277622 0.61453223 0.30651572 1.0
Mn Mn29 1 0.84722378 0.38546777 0.80651572 1.0
Mn Mn30 1 0.15277622 0.88546777 0.69348428 1.0
Mn Mn31 1 0.34722378 0.11453223 0.19348428 1.0
Mn Mn32 1 0.30651572 0.65277622 0.61453223 1.0
Mn Mn33 1 0.80651572 0.84722378 0.38546777 1.0
Mn Mn34 1 0.69348428 0.15277622 0.88546777 1.0
Mn Mn35 1 0.19348428 0.34722378 0.11453223 1.0
N N36 1 0.37426976 0.83049568 0.26125225 1.0
N N37 1 0.62573024 0.33049568 0.23874775 1.0
N N38 1 0.12573024 0.16950432 0.76125225 1.0
N N39 1 0.87426976 0.66950432 0.73874775 1.0
N N40 1 0.26125225 0.37426976 0.83049568 1.0
N N41 1 0.23874775 0.62573024 0.33049568 1.0
N N42 1 0.76125225 0.12573024 0.16950432 1.0
N N43 1 0.73874775 0.87426976 0.66950432 1.0
N N44 1 0.83049568 0.26125225 0.37426976 1.0
N N45 1 0.33049568 0.23874775 0.62573024 1.0
N N46 1 0.16950432 0.76125225 0.12573024 1.0
N N47 1 0.66950432 0.73874775 0.87426976 1.0
N N48 1 0.62573024 0.16950432 0.73874775 1.0
N N49 1 0.37426976 0.66950432 0.76125225 1.0
N N50 1 0.87426976 0.83049568 0.23874775 1.0
N N51 1 0.12573024 0.33049568 0.26125225 1.0
N N52 1 0.73874775 0.62573024 0.16950432 1.0
N N53 1 0.76125225 0.37426976 0.66950432 1.0
N N54 1 0.23874775 0.87426976 0.83049568 1.0
N N55 1 0.26125225 0.12573024 0.33049568 1.0
N N56 1 0.16950432 0.73874775 0.62573024 1.0
N N57 1 0.66950432 0.76125225 0.37426976 1.0
N N58 1 0.83049568 0.23874775 0.87426976 1.0
N N59 1 0.33049568 0.26125225 0.12573024 1.0
N N60 1 0.41077742 0.72606421 0.50342594 1.0
N N61 1 0.58922258 0.22606421 0.99657406 1.0
N N62 1 0.08922258 0.27393579 0.00342594 1.0
N N63 1 0.91077742 0.77393579 0.49657406 1.0
N N64 1 0.50342594 0.41077742 0.72606421 1.0
N N65 1 0.99657406 0.58922258 0.22606421 1.0
N N66 1 0.00342594 0.08922258 0.27393579 1.0
N N67 1 0.49657406 0.91077742 0.77393579 1.0
N N68 1 0.72606421 0.50342594 0.41077742 1.0
N N69 1 0.22606421 0.99657406 0.58922258 1.0
N N70 1 0.27393579 0.00342594 0.08922258 1.0
N N71 1 0.77393579 0.49657406 0.91077742 1.0
N N72 1 0.58922258 0.27393579 0.49657406 1.0
N N73 1 0.41077742 0.77393579 0.00342594 1.0
N N74 1 0.91077742 0.72606421 0.99657406 1.0
N N75 1 0.08922258 0.22606421 0.50342594 1.0
N N76 1 0.49657406 0.58922258 0.27393579 1.0
N N77 1 0.00342594 0.41077742 0.77393579 1.0
N N78 1 0.99657406 0.91077742 0.72606421 1.0
N N79 1 0.50342594 0.08922258 0.22606421 1.0
N N80 1 0.27393579 0.49657406 0.58922258 1.0
N N81 1 0.77393579 0.00342594 0.41077742 1.0
N N82 1 0.72606421 0.99657406 0.91077742 1.0
N N83 1 0.22606421 0.50342594 0.08922258 1.0