PmU2Se3

Alexandria ALEX

Alex-ID: agm017341986 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

PmU2Se3

Alex-ID

agm017341986

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

587.93

Å³

晶胞参数 a

5.8148

晶胞参数 b

8.1862

晶胞参数 c

12.3512

α 角

90.00

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

PmU2Se3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0931

eV/atom

形成能

-1.2509

eV/atom

校正后总能量

-181.2178

原始总能量

-181.2178

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

56.5413

总磁矩

22.8010

μB

其他信息

原型 ID

AB2C3_1824_spg62

分解产物

Pm2Se3 U2Se U2Se3

计算时间

2025-04-14 08:30:28

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: agm017341986).

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 agm017341986
data_agm017341986
_cell_length_a     5.81479
_cell_length_b     8.18617
_cell_length_c     12.35118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       587.92656
_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 0.75000 0.87502 0.07952 1.00000
  Pm2 Pm 0.75000 0.37502 0.42048 1.00000
  Pm3 Pm 0.25000 0.62498 0.57952 1.00000
  Pm4 Pm 0.25000 0.12498 0.92048 1.00000
  U1 U 0.75000 0.87559 0.75400 1.00000
  U2 U 0.75000 0.37559 0.74600 1.00000
  U3 U 0.75000 0.87644 0.41533 1.00000
  U4 U 0.75000 0.37644 0.08467 1.00000
  U5 U 0.25000 0.62356 0.91533 1.00000
  U6 U 0.25000 0.12356 0.58467 1.00000
  U7 U 0.25000 0.62441 0.25400 1.00000
  U8 U 0.25000 0.12441 0.24600 1.00000
  Se1 Se 0.75000 0.63275 0.58530 1.00000
  Se2 Se 0.75000 0.13275 0.91470 1.00000
  Se3 Se 0.75000 0.61853 0.91417 1.00000
  Se4 Se 0.75000 0.11853 0.58583 1.00000
  Se5 Se 0.75000 0.62534 0.25083 1.00000
  Se6 Se 0.75000 0.12534 0.24917 1.00000
  Se7 Se 0.25000 0.87466 0.75083 1.00000
  Se8 Se 0.25000 0.37466 0.74917 1.00000
  Se9 Se 0.25000 0.88147 0.41417 1.00000
  Se10 Se 0.25000 0.38147 0.08583 1.00000
  Se11 Se 0.25000 0.86725 0.08530 1.00000
  Se12 Se 0.25000 0.36725 0.41470 1.00000

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