LaPO4

Alexandria ALEX

Alex-ID: agm003231663 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LaPO4

Alex-ID

agm003231663

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

315.19

Å³

晶胞参数 a

7.1464

晶胞参数 b

6.5420

晶胞参数 c

8.3322

α 角

54.01

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LaPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.5061

eV/atom

校正后总能量

-204.8271

原始总能量

-193.5904

电子结构

间接带隙

4.5260

直接带隙

4.5260

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_111_spg14

分解产物

LaPO4

计算时间

2021-12-11 08:32:09.023973

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: agm003231663).

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 agm003231663
data_agm003231663
_cell_length_a     7.14638
_cell_length_b     6.54197
_cell_length_c     8.33223
_cell_angle_alpha  54.00995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.18724
_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 0.34124 0.18623 0.21491 1.00000
  La2 La 0.84124 0.81377 0.28509 1.00000
  La3 La 0.65876 0.81377 0.78509 1.00000
  La4 La 0.15876 0.18623 0.71491 1.00000
  P1 P 0.33816 0.69342 0.19575 1.00000
  P2 P 0.83816 0.30658 0.30425 1.00000
  P3 P 0.66184 0.30658 0.80425 1.00000
  P4 P 0.16184 0.69342 0.69575 1.00000
  O1 O 0.39664 0.66689 0.02910 1.00000
  O2 O 0.89664 0.33311 0.47090 1.00000
  O3 O 0.60336 0.33311 0.97090 1.00000
  O4 O 0.10336 0.66689 0.52910 1.00000
  O5 O 0.17073 0.88331 0.11899 1.00000
  O6 O 0.67073 0.11669 0.38101 1.00000
  O7 O 0.82927 0.11669 0.88101 1.00000
  O8 O 0.32927 0.88331 0.61899 1.00000
  O9 O 0.21290 0.42046 0.87127 1.00000
  O10 O 0.71290 0.57954 0.62873 1.00000
  O11 O 0.78710 0.57954 0.12873 1.00000
  O12 O 0.28710 0.42046 0.37127 1.00000
  O13 O 0.00635 0.80819 0.75037 1.00000
  O14 O 0.50635 0.19181 0.74963 1.00000
  O15 O 0.99365 0.19181 0.24963 1.00000
  O16 O 0.49365 0.80819 0.25037 1.00000

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