Pm4SbO10

Alexandria ALEX

Alex-ID: agm005994635 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Pm4SbO10

Alex-ID

agm005994635

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

208.06

Å³

晶胞参数 a

5.5561

晶胞参数 b

6.7205

晶胞参数 c

6.7205

α 角

80.16

β 角

65.58

γ 角

65.58

组成

元素组成（原子分数）

组成信息

化学式

Pm4SbO10

4.00 · 26.7%

1.00 · 6.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.2610

eV/atom

形成能

-2.8874

eV/atom

校正后总能量

-116.0179

原始总能量

-108.9949

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.5634

总磁矩

3.0655

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PmO8 Pm3SbO7 PmO2

计算时间

2023-08-08 10:13:53.796267

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: agm005994635).

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 agm005994635
data_agm005994635
_cell_length_a     5.55608
_cell_length_b     6.72052
_cell_length_c     6.72052
_cell_angle_alpha  80.16148
_cell_angle_beta   65.58351
_cell_angle_gamma  65.58351
_cell_volume       208.06356
_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
  Pm1 Pm 0.40238 0.79376 0.40147 1.00000
  Pm2 Pm 0.80386 0.59853 0.79376 1.00000
  Pm3 Pm 0.19614 0.40147 0.20624 1.00000
  Pm4 Pm 0.59762 0.20624 0.59853 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67908 0.27539 0.91455 1.00000
  O3 O 0.04553 0.08545 0.27539 1.00000
  O4 O 0.40637 0.91455 0.72461 1.00000
  O5 O 0.86902 0.72461 0.08545 1.00000
  O6 O 0.32092 0.72461 0.08545 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13098 0.27539 0.91455 1.00000
  O9 O 0.59363 0.08545 0.27539 1.00000
  O10 O 0.95447 0.91455 0.72461 1.00000

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