BaAl3P2(HO7)2

Alexandria ALEX

Alex-ID: agm005282762 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

BaAl3P2(HO7)2

Alex-ID

agm005282762

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

270.17

Å³

晶胞参数 a

7.2146

晶胞参数 b

7.2146

晶胞参数 c

7.4976

α 角

62.99

β 角

62.99

γ 角

53.51

组成

元素组成（原子分数）

组成信息

化学式

BaAl3P2(HO7)2

1.00 · 4.5%

3.00 · 13.6%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1526

eV/atom

形成能

-2.5355

eV/atom

校正后总能量

-155.6554

原始总能量

-145.8234

电子结构

间接带隙

0.0000

直接带隙

0.0208

费米能级态密度

11.4736

总磁矩

1.1363

μB

其他信息

原型 ID

AB2C2D3E14_5_spg12

分解产物

AlHO2 BaPHO4 BaO10 Ba2P2O7 AlPO4

计算时间

2023-05-08 21:48:46.421387

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: agm005282762).

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 agm005282762
data_agm005282762
_cell_length_a     7.21462
_cell_length_b     7.21462
_cell_length_c     7.49759
_cell_angle_alpha  62.99459
_cell_angle_beta   62.99459
_cell_angle_gamma  53.51476
_cell_volume       270.16967
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  P1 P 0.26939 0.26939 0.12908 1.00000
  P2 P 0.73061 0.73061 0.87092 1.00000
  H1 H 0.32134 0.32134 0.65609 1.00000
  H2 H 0.67866 0.67866 0.34391 1.00000
  O1 O 0.33452 0.33452 0.89488 1.00000
  O2 O 0.66548 0.66548 0.10512 1.00000
  O3 O 0.12904 0.12904 0.22614 1.00000
  O4 O 0.87096 0.87096 0.77386 1.00000
  O5 O 0.11527 0.49599 0.21462 1.00000
  O6 O 0.49599 0.11527 0.21462 1.00000
  O7 O 0.50401 0.88473 0.78538 1.00000
  O8 O 0.88473 0.50401 0.78538 1.00000
  O9 O 0.31218 0.31218 0.53241 1.00000
  O10 O 0.68782 0.68782 0.46759 1.00000
  O11 O 0.78546 0.02268 0.40605 1.00000
  O12 O 0.02268 0.78546 0.40605 1.00000
  O13 O 0.97732 0.21454 0.59395 1.00000
  O14 O 0.21454 0.97732 0.59395 1.00000

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