Gd(PO3)3

Alexandria ALEX

Alex-ID: agm005276543 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

Gd(PO3)3

Alex-ID

agm005276543

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

348.67

Å³

晶胞参数 a

7.0326

晶胞参数 b

7.0326

晶胞参数 c

7.3045

α 角

90.00

β 角

90.00

γ 角

105.17

组成

元素组成（原子分数）

组成信息

化学式

Gd(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

0.0163

eV/atom

形成能

-2.9813

eV/atom

校正后总能量

-227.3832

原始总能量

-214.7420

电子结构

间接带隙

2.9412

直接带隙

2.9428

费米能级态密度

0.0000

总磁矩

14.0039

μB

其他信息

原型 ID

AB3C9_48_spg20

分解产物

Gd(PO3)3

计算时间

2022-12-12 23:56:17.575565

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: agm005276543).

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 agm005276543
data_agm005276543
_cell_length_a     7.03265
_cell_length_b     7.03265
_cell_length_c     7.30447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.17441
_cell_volume       348.66898
_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
  Gd1 Gd 0.12660 0.12660 0.50000 1.00000
  Gd2 Gd 0.87340 0.87340 0.00000 1.00000
  P1 P 0.25039 0.25039 0.00000 1.00000
  P2 P 0.31145 0.66608 0.45588 1.00000
  P3 P 0.68855 0.33392 0.95588 1.00000
  P4 P 0.66608 0.31145 0.54412 1.00000
  P5 P 0.33392 0.68855 0.04412 1.00000
  P6 P 0.74961 0.74961 0.50000 1.00000
  O1 O 0.37160 0.62840 0.25000 1.00000
  O2 O 0.52800 0.74812 0.54550 1.00000
  O3 O 0.46914 0.21440 0.46365 1.00000
  O4 O 0.62840 0.37160 0.75000 1.00000
  O5 O 0.82782 0.21104 0.53265 1.00000
  O6 O 0.86667 0.82839 0.67066 1.00000
  O7 O 0.47200 0.25188 0.04550 1.00000
  O8 O 0.74812 0.52800 0.45450 1.00000
  O9 O 0.78560 0.53086 0.03635 1.00000
  O10 O 0.13333 0.17161 0.17066 1.00000
  O11 O 0.21440 0.46914 0.53635 1.00000
  O12 O 0.17218 0.78896 0.03265 1.00000
  O13 O 0.25188 0.47200 0.95450 1.00000
  O14 O 0.78896 0.17218 0.96735 1.00000
  O15 O 0.17161 0.13333 0.82934 1.00000
  O16 O 0.53086 0.78560 0.96365 1.00000
  O17 O 0.21104 0.82782 0.46735 1.00000
  O18 O 0.82839 0.86667 0.32934 1.00000

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