MgP4(Br3O)4

Alexandria ALEX

Alex-ID: agm005250010 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgP4(Br3O)4

Alex-ID

agm005250010

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

829.98

Å³

晶胞参数 a

7.5790

晶胞参数 b

9.6778

晶胞参数 c

11.4273

α 角

90.42

β 角

87.73

γ 角

82.35

组成

元素组成（原子分数）

组成信息

化学式

MgP4(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

0.0859

eV/atom

形成能

-1.0144

eV/atom

校正后总能量

-84.4443

原始总能量

-81.6351

电子结构

间接带隙

2.2909

直接带隙

2.3183

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D12_96_spg1

分解产物

MgBr2 Mg(PO3)2 PBr5 PBr3

计算时间

2023-05-09 08:02:28.251595

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: agm005250010).

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 agm005250010
data_agm005250010
_cell_length_a     7.57895
_cell_length_b     9.67777
_cell_length_c     11.42727
_cell_angle_alpha  90.41628
_cell_angle_beta   87.72813
_cell_angle_gamma  82.34900
_cell_volume       829.97873
_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
  Mg1 Mg 0.51498 0.98947 0.25430 1.00000
  P1 P 0.40174 0.67628 0.72294 1.00000
  P2 P 0.59175 0.33247 0.21975 1.00000
  P3 P 0.95461 0.83525 0.21412 1.00000
  P4 P 0.05901 0.18121 0.80148 1.00000
  Br1 Br 0.74347 0.38887 0.36678 1.00000
  Br2 Br 0.91483 0.01475 0.87210 1.00000
  Br3 Br 0.11221 0.12849 0.61512 1.00000
  Br4 Br 0.64337 0.83766 0.08531 1.00000
  Br5 Br 0.27587 0.61256 0.56377 1.00000
  Br6 Br 0.74617 0.36551 0.06070 1.00000
  Br7 Br 0.34884 0.47984 0.22075 1.00000
  Br8 Br 0.75449 0.89158 0.39599 1.00000
  Br9 Br 0.20615 0.99307 0.33113 1.00000
  Br10 Br 0.22632 0.61808 0.86769 1.00000
  Br11 Br 0.32133 0.14717 0.88019 1.00000
  Br12 Br 0.64646 0.52753 0.73498 1.00000
  O1 O 0.55470 0.18487 0.22758 1.00000
  O2 O 0.02934 0.68645 0.22212 1.00000
  O3 O 0.43001 0.82391 0.72412 1.00000
  O4 O 0.96183 0.32248 0.82518 1.00000

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