Ba2CaMoN4
Alexandria ALEXAlex-ID: agm005227732 · 空间群: Pbca (#61)
基础信息
化学式
Ba2CaMoN4
Alex-ID
agm005227732
元素数
4
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,267.90
ų
晶胞参数 a
10.0506
Å
晶胞参数 b
10.4502
Å
晶胞参数 c
12.0717
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba2CaMoN4
Ba
16.00 · 25.0%
Ca
8.00 · 12.5%
Mo
8.00 · 12.5%
N
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.1154
eV/atom
校正后总能量
-459.2892
eV
原始总能量
-459.2892
eV
电子结构
间接带隙
2.2069
eV
直接带隙
2.2266
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D4_1529_spg61
分解产物
Ba2CaMoN4
计算时间
2024-10-14 21:22:54
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227732).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005227732
data_agm005227732
_cell_length_a 10.05062
_cell_length_b 10.45024
_cell_length_c 12.07167
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1267.90460
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.61647 0.96257 0.85677 1.00000
Ba2 Ba 0.38353 0.03743 0.14323 1.00000
Ba3 Ba 0.88353 0.46257 0.14323 1.00000
Ba4 Ba 0.38353 0.53743 0.35677 1.00000
Ba5 Ba 0.11647 0.53743 0.85677 1.00000
Ba6 Ba 0.61647 0.46257 0.64323 1.00000
Ba7 Ba 0.11647 0.03743 0.64323 1.00000
Ba8 Ba 0.88353 0.96257 0.35677 1.00000
Ba9 Ba 0.80105 0.76254 0.61759 1.00000
Ba10 Ba 0.19895 0.23746 0.38241 1.00000
Ba11 Ba 0.69895 0.26254 0.38241 1.00000
Ba12 Ba 0.19895 0.73746 0.11759 1.00000
Ba13 Ba 0.30105 0.73746 0.61759 1.00000
Ba14 Ba 0.80105 0.26254 0.88241 1.00000
Ba15 Ba 0.30105 0.23746 0.88241 1.00000
Ba16 Ba 0.69895 0.76254 0.11759 1.00000
Ca1 Ca 0.96520 0.88345 0.89589 1.00000
Ca2 Ca 0.03480 0.11655 0.10411 1.00000
Ca3 Ca 0.53480 0.38345 0.10411 1.00000
Ca4 Ca 0.03480 0.61655 0.39589 1.00000
Ca5 Ca 0.46520 0.61655 0.89589 1.00000
Ca6 Ca 0.96520 0.38345 0.60411 1.00000
Ca7 Ca 0.46520 0.11655 0.60411 1.00000
Ca8 Ca 0.53480 0.88345 0.39589 1.00000
Mo1 Mo 0.78101 0.59324 0.87759 1.00000
Mo2 Mo 0.21899 0.40676 0.12241 1.00000
Mo3 Mo 0.71899 0.09324 0.12241 1.00000
Mo4 Mo 0.21899 0.90676 0.37759 1.00000
Mo5 Mo 0.28101 0.90676 0.87759 1.00000
Mo6 Mo 0.78101 0.09324 0.62241 1.00000
Mo7 Mo 0.28101 0.40676 0.62241 1.00000
Mo8 Mo 0.71899 0.59324 0.37759 1.00000
N1 N 0.91132 0.67210 0.96772 1.00000
N2 N 0.08868 0.32790 0.03228 1.00000
N3 N 0.58868 0.17210 0.03228 1.00000
N4 N 0.08868 0.82790 0.46772 1.00000
N5 N 0.41132 0.82790 0.96772 1.00000
N6 N 0.91132 0.17210 0.53228 1.00000
N7 N 0.41132 0.32790 0.53228 1.00000
N8 N 0.58868 0.67210 0.46772 1.00000
N9 N 0.66664 0.70734 0.80408 1.00000
N10 N 0.33336 0.29266 0.19592 1.00000
N11 N 0.83336 0.20734 0.19592 1.00000
N12 N 0.33336 0.79266 0.30408 1.00000
N13 N 0.16664 0.79266 0.80408 1.00000
N14 N 0.66664 0.20734 0.69592 1.00000
N15 N 0.16664 0.29266 0.69592 1.00000
N16 N 0.83336 0.70734 0.30408 1.00000
N17 N 0.67076 0.99173 0.53158 1.00000
N18 N 0.32924 0.00827 0.46842 1.00000
N19 N 0.82924 0.49173 0.46842 1.00000
N20 N 0.32924 0.50827 0.03158 1.00000
N21 N 0.17076 0.50827 0.53158 1.00000
N22 N 0.67076 0.49173 0.96842 1.00000
N23 N 0.17076 0.00827 0.96842 1.00000
N24 N 0.82924 0.99173 0.03158 1.00000
N25 N 0.86698 0.98674 0.72684 1.00000
N26 N 0.13302 0.01326 0.27316 1.00000
N27 N 0.63302 0.48674 0.27316 1.00000
N28 N 0.13302 0.51326 0.22684 1.00000
N29 N 0.36698 0.51326 0.72684 1.00000
N30 N 0.86698 0.48674 0.77316 1.00000
N31 N 0.36698 0.01326 0.77316 1.00000
N32 N 0.63302 0.98674 0.22684 1.00000
