LaP3(HO2)6

Alexandria ALEX

Alex-ID: agm005238458 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

LaP3(HO2)6

Alex-ID

agm005238458

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

248.89

Å³

晶胞参数 a

6.8045

晶胞参数 b

6.8045

晶胞参数 c

6.2069

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

LaP3(HO2)6

1.00 · 4.5%

3.00 · 13.6%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0437

eV/atom

形成能

-2.3222

eV/atom

校正后总能量

-151.1834

原始总能量

-142.7559

电子结构

间接带隙

4.8209

直接带隙

4.8300

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6D12_4_spg174

分解产物

PH3O4 LaPO4

计算时间

2023-05-08 22:16:32.026073

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: agm005238458).

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 agm005238458
data_agm005238458
_cell_length_a     6.80455
_cell_length_b     6.80455
_cell_length_c     6.20688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.88723
_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
  La1 La 0.66667 0.33333 0.00000 1.00000
  P1 P 0.05529 0.44397 0.50000 1.00000
  P2 P 0.38869 0.94471 0.50000 1.00000
  P3 P 0.55603 0.61131 0.50000 1.00000
  H1 H 0.70667 0.88030 0.87574 1.00000
  H2 H 0.17363 0.29333 0.87574 1.00000
  H3 H 0.11970 0.82637 0.87574 1.00000
  H4 H 0.70667 0.88030 0.12426 1.00000
  H5 H 0.17363 0.29333 0.12426 1.00000
  H6 H 0.11970 0.82637 0.12426 1.00000
  O1 O 0.28687 0.43226 0.50000 1.00000
  O2 O 0.14539 0.71313 0.50000 1.00000
  O3 O 0.56774 0.85461 0.50000 1.00000
  O4 O 0.93714 0.34418 0.70914 1.00000
  O5 O 0.40705 0.06286 0.70914 1.00000
  O6 O 0.65582 0.59295 0.70914 1.00000
  O7 O 0.93714 0.34418 0.29086 1.00000
  O8 O 0.40705 0.06286 0.29086 1.00000
  O9 O 0.65582 0.59295 0.29086 1.00000
  O10 O 0.70361 0.96741 0.00000 1.00000
  O11 O 0.26380 0.29639 0.00000 1.00000
  O12 O 0.03259 0.73620 0.00000 1.00000

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