CaP4(Br3O)4

Alexandria ALEX

Alex-ID: agm005245673 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaP4(Br3O)4

Alex-ID

agm005245673

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

845.59

Å³

晶胞参数 a

7.7366

晶胞参数 b

12.0908

晶胞参数 c

10.7466

α 角

94.50

β 角

103.65

γ 角

117.52

组成

元素组成（原子分数）

组成信息

化学式

CaP4(Br3O)4

1.00 · 4.8%

4.00 · 19.0%

12.00 · 57.1%

4.00 · 19.0%

能量与稳定性

凸包上方能量

0.0737

eV/atom

形成能

-1.0892

eV/atom

校正后总能量

-86.4223

原始总能量

-83.6131

电子结构

间接带隙

1.7256

直接带隙

1.7626

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D12_124_spg1

分解产物

Ca2P6O17 PBr5 CaBr2 PBr3

计算时间

2024-02-23 23:03:50

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: agm005245673).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005245673
data_agm005245673
_cell_length_a     7.73661
_cell_length_b     12.09079
_cell_length_c     10.74659
_cell_angle_alpha  94.50329
_cell_angle_beta   103.64736
_cell_angle_gamma  117.51860
_cell_volume       845.59118
_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
  Ca1 Ca 0.03280 0.97158 0.01719 1.00000
  P1 P 0.24150 0.23310 0.31268 1.00000
  P2 P 0.72198 0.75805 0.68661 1.00000
  P3 P 0.09036 0.73538 0.24695 1.00000
  P4 P 0.93157 0.23904 0.78890 1.00000
  Br1 Br 0.60933 0.56871 0.73582 1.00000
  Br2 Br 0.19625 0.20282 0.85765 1.00000
  Br3 Br 0.06540 0.44345 0.87301 1.00000
  Br4 Br 0.39491 0.97802 0.03182 1.00000
  Br5 Br 0.36646 0.42776 0.28308 1.00000
  Br6 Br 0.45509 0.76121 0.56687 1.00000
  Br7 Br 0.90820 0.76646 0.55972 1.00000
  Br8 Br 0.88606 0.51163 0.19785 1.00000
  Br9 Br 0.79803 0.77848 0.13784 1.00000
  Br10 Br 0.49674 0.21900 0.43374 1.00000
  Br11 Br 0.71357 0.13320 0.89563 1.00000
  Br12 Br 0.04356 0.21231 0.43373 1.00000
  O1 O 0.83468 0.86199 0.80813 1.00000
  O2 O 0.13442 0.78086 0.39096 1.00000
  O3 O 0.13265 0.13775 0.18515 1.00000
  O4 O 0.84450 0.20435 0.64416 1.00000

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