Ba6As3P

Alexandria ALEX

Alex-ID: agm006018397 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba6As3P

Alex-ID

agm006018397

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

828.44

Å³

晶胞参数 a

8.1506

晶胞参数 b

8.6741

晶胞参数 c

11.7177

α 角

90.00

β 角

90.05

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba6As3P

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0303

eV/atom

形成能

-1.0288

eV/atom

校正后总能量

-82.3665

原始总能量

-82.3665

电子结构

间接带隙

0.6896

直接带隙

0.6896

费米能级态密度

-0.5149

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

Ba3AsP Ba20As13 Ba5As4

计算时间

2023-09-20 05:06:16

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: agm006018397).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006018397
data_agm006018397
_cell_length_a     8.15065
_cell_length_b     8.67406
_cell_length_c     11.71775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05096
_cell_angle_gamma  90.00000
_cell_volume       828.43553
_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 0.68761 0.18280 0.92602 1.00000
  Ba2 Ba 0.68148 0.18805 0.57567 1.00000
  Ba3 Ba 0.64800 0.41985 0.25305 1.00000
  Ba4 Ba 0.35200 0.58015 0.74695 1.00000
  Ba5 Ba 0.31852 0.81195 0.42433 1.00000
  Ba6 Ba 0.31239 0.81720 0.07398 1.00000
  Ba7 Ba 0.18761 0.31720 0.42602 1.00000
  Ba8 Ba 0.18148 0.31195 0.07567 1.00000
  Ba9 Ba 0.14800 0.08015 0.75305 1.00000
  Ba10 Ba 0.85200 0.91985 0.24695 1.00000
  Ba11 Ba 0.81852 0.68805 0.92433 1.00000
  Ba12 Ba 0.81239 0.68280 0.57398 1.00000
  As1 As 0.52774 0.92406 0.75027 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.47226 0.07594 0.24973 1.00000
  As4 As 0.02774 0.57594 0.25027 1.00000
  As5 As 0.00000 0.00000 0.50000 1.00000
  As6 As 0.97226 0.42406 0.74973 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000

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