Ba16P11
Alexandria ALEXAlex-ID: agm007751975 · 空间群: P-42_1m (#113)
基础信息
化学式
Ba16P11
Alex-ID
agm007751975
元素数
2
位点数
54
空间群
P-42_1m (#113)
晶系
tetragonal
体积
1,916.12
ų
晶胞参数 a
12.7733
Å
晶胞参数 b
12.7733
Å
晶胞参数 c
11.7440
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
Ba16P11
Ba
32.00 · 59.3%
P
22.00 · 40.7%
能量与稳定性
凸包上方能量
0.0212
eV/atom
形成能
-0.9687
eV/atom
校正后总能量
-232.8570
eV
原始总能量
-232.8570
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
8.8994
总磁矩
-0.0061
μB
其他信息
原型 ID
A11B16_0_spg18
分解产物
Ba4P3 Ba3P2
计算时间
2024-08-24 23:44:53.374017
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: agm007751975).
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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007751975
data_agm007751975
_cell_length_a 12.77330
_cell_length_b 12.77330
_cell_length_c 11.74403
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1916.12370
_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 0.50000 0.00000 0.86118 1.00000
Ba2 Ba 0.00000 0.50000 0.13882 1.00000
Ba3 Ba 0.37938 0.12062 0.50300 1.00000
Ba4 Ba 0.12062 0.62062 0.49700 1.00000
Ba5 Ba 0.62062 0.87938 0.50300 1.00000
Ba6 Ba 0.87938 0.37938 0.49700 1.00000
Ba7 Ba 0.40167 0.29582 0.00494 1.00000
Ba8 Ba 0.09833 0.79582 0.99506 1.00000
Ba9 Ba 0.59833 0.70418 0.00494 1.00000
Ba10 Ba 0.90167 0.20418 0.99506 1.00000
Ba11 Ba 0.29582 0.59833 0.99506 1.00000
Ba12 Ba 0.20418 0.09833 0.00494 1.00000
Ba13 Ba 0.70418 0.40167 0.99506 1.00000
Ba14 Ba 0.79582 0.90167 0.00494 1.00000
Ba15 Ba 0.50000 0.00000 0.20471 1.00000
Ba16 Ba 0.00000 0.50000 0.79529 1.00000
Ba17 Ba 0.29571 0.41402 0.71221 1.00000
Ba18 Ba 0.20429 0.91402 0.28779 1.00000
Ba19 Ba 0.70429 0.58598 0.71221 1.00000
Ba20 Ba 0.79571 0.08598 0.28779 1.00000
Ba21 Ba 0.41402 0.70429 0.28779 1.00000
Ba22 Ba 0.08598 0.20429 0.71221 1.00000
Ba23 Ba 0.58598 0.29571 0.28779 1.00000
Ba24 Ba 0.91402 0.79571 0.71221 1.00000
Ba25 Ba 0.80470 0.07797 0.67652 1.00000
Ba26 Ba 0.69530 0.57797 0.32348 1.00000
Ba27 Ba 0.19530 0.92203 0.67652 1.00000
Ba28 Ba 0.30470 0.42203 0.32348 1.00000
Ba29 Ba 0.07797 0.19530 0.32348 1.00000
Ba30 Ba 0.42203 0.69530 0.67652 1.00000
Ba31 Ba 0.92203 0.80470 0.32348 1.00000
Ba32 Ba 0.57797 0.30470 0.67652 1.00000
P1 P 0.00000 0.00000 0.85950 1.00000
P2 P 0.50000 0.50000 0.14050 1.00000
P3 P 0.00000 0.00000 0.14050 1.00000
P4 P 0.50000 0.50000 0.85950 1.00000
P5 P 0.14225 0.35775 0.95849 1.00000
P6 P 0.35775 0.85775 0.04151 1.00000
P7 P 0.85775 0.64225 0.95849 1.00000
P8 P 0.64225 0.14225 0.04151 1.00000
P9 P 0.12804 0.37196 0.51444 1.00000
P10 P 0.37196 0.87196 0.48556 1.00000
P11 P 0.87196 0.62804 0.51444 1.00000
P12 P 0.62804 0.12804 0.48556 1.00000
P13 P 0.33634 0.16366 0.76370 1.00000
P14 P 0.16366 0.66366 0.23630 1.00000
P15 P 0.66366 0.83634 0.76370 1.00000
P16 P 0.83634 0.33634 0.23630 1.00000
P17 P 0.32021 0.17979 0.24471 1.00000
P18 P 0.17979 0.67979 0.75529 1.00000
P19 P 0.67979 0.82021 0.24471 1.00000
P20 P 0.82021 0.32021 0.75529 1.00000
P21 P 0.00000 0.00000 0.50000 1.00000
P22 P 0.50000 0.50000 0.50000 1.00000
