Ga(PO3)3

Alexandria ALEX

Alex-ID: agm005997352 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ga(PO3)3

Alex-ID

agm005997352

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

325.87

Å³

晶胞参数 a

6.4820

晶胞参数 b

7.3551

晶胞参数 c

8.3326

α 角

73.95

β 角

67.11

γ 角

63.86

组成

元素组成（原子分数）

组成信息

化学式

Ga(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0055

eV/atom

形成能

-2.5635

eV/atom

校正后总能量

-194.4173

原始总能量

-181.7761

电子结构

间接带隙

4.8669

直接带隙

4.9116

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_376_spg9

分解产物

Ga(PO3)3

计算时间

2023-08-10 06:18:37.699094

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: agm005997352).

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 agm005997352
data_agm005997352
_cell_length_a     6.48196
_cell_length_b     7.35510
_cell_length_c     8.33265
_cell_angle_alpha  73.95280
_cell_angle_beta   67.11087
_cell_angle_gamma  63.85505
_cell_volume       325.87473
_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
  Ga1 Ga 0.01029 0.50025 0.99840 1.00000
  Ga2 Ga 0.49106 0.00025 0.49840 1.00000
  P1 P 0.80087 0.54978 0.67341 1.00000
  P2 P 0.97595 0.04978 0.17341 1.00000
  P3 P 0.01335 0.94949 0.82134 1.00000
  P4 P 0.21582 0.44949 0.32134 1.00000
  P5 P 0.55662 0.25031 0.73634 1.00000
  P6 P 0.45672 0.75031 0.23634 1.00000
  O1 O 0.34112 0.22137 0.33370 1.00000
  O2 O 0.10380 0.72137 0.83370 1.00000
  O3 O 0.35015 0.31698 0.89934 1.00000
  O4 O 0.43353 0.81698 0.39934 1.00000
  O5 O 0.17088 0.05186 0.68068 1.00000
  O6 O 0.09658 0.55186 0.18068 1.00000
  O7 O 0.69042 0.71128 0.09017 1.00000
  O8 O 0.50813 0.21128 0.59017 1.00000
  O9 O 0.82516 0.96075 0.33521 1.00000
  O10 O 0.87888 0.46075 0.83521 1.00000
  O11 O 0.63245 0.76967 0.66198 1.00000
  O12 O 0.93590 0.26967 0.16198 1.00000
  O13 O 0.40713 0.54429 0.29469 1.00000
  O14 O 0.75390 0.04429 0.79469 1.00000
  O15 O 0.68685 0.41068 0.64642 1.00000
  O16 O 0.25605 0.91068 0.14642 1.00000
  O17 O 0.93920 0.02080 0.00614 1.00000
  O18 O 0.03386 0.52080 0.50614 1.00000

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