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Ba4AsP2

Alexandria ALEX

Alex-ID: agm005994972 · 空间群: I-42d (#122)

基础信息

化学式
Ba4AsP2
Alex-ID
agm005994972
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
487.62
ų
晶胞参数 a
8.5898
Å
晶胞参数 b
8.5845
Å
晶胞参数 c
8.5893
Å
α 角
109.33
°
β 角
109.35
°
γ 角
109.73
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4AsP2
Ba
8.00 · 57.1%
As
2.00 · 14.3%
P
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0605
eV/atom
形成能
-0.9756
eV/atom
校正后总能量
-59.9788
eV
原始总能量
-59.9788
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.5468
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Ba3AsP Ba5P4 Ba5As4

计算时间

2023-10-19 16:47:37

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: agm005994972).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005994972
data_agm005994972
_cell_length_a     8.58976
_cell_length_b     8.58447
_cell_length_c     8.58933
_cell_angle_alpha  109.32515
_cell_angle_beta   109.35020
_cell_angle_gamma  109.72843
_cell_volume       487.61815
_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 0.12847 0.74025 0.74866 1.00000
  Ba2 Ba 0.75750 0.50933 0.88789 1.00000
  Ba3 Ba 0.99248 0.38028 0.25159 1.00000
  Ba4 Ba 0.61961 0.87144 0.61211 1.00000
  Ba5 Ba 0.25929 0.00789 0.38744 1.00000
  Ba6 Ba 0.62184 0.87045 0.11256 1.00000
  Ba7 Ba 0.12981 0.24159 0.75134 1.00000
  Ba8 Ba 0.49089 0.37869 0.24841 1.00000
  As1 As 0.75010 0.25032 0.50036 1.00000
  As2 As 0.99975 0.99996 0.99964 1.00000
  P1 P 0.25024 0.62503 0.12492 1.00000
  P2 P 0.49988 0.12486 0.87507 1.00000
  P3 P 0.87532 0.75012 0.37508 1.00000
  P4 P 0.37481 0.49979 0.62493 1.00000
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