ErU2P3

Alexandria ALEX

Alex-ID: agm005658191 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

ErU2P3

Alex-ID

agm005658191

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

519.35

Å³

晶胞参数 a

5.5699

晶胞参数 b

7.8719

晶胞参数 c

11.8449

α 角

90.00

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

ErU2P3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-1.1758

eV/atom

校正后总能量

-201.6946

原始总能量

-201.6945

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

44.4409

总磁矩

17.4700

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

ErUP2 UP

计算时间

2023-08-24 09:38:15.112348

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: agm005658191).

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 agm005658191
data_agm005658191
_cell_length_a     5.56986
_cell_length_b     7.87192
_cell_length_c     11.84490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99011
_cell_volume       519.34519
_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
  Er1 Er 0.24979 0.87587 0.08219 1.00000
  Er2 Er 0.24979 0.37587 0.41781 1.00000
  Er3 Er 0.75021 0.62413 0.58219 1.00000
  Er4 Er 0.75021 0.12413 0.91781 1.00000
  U1 U 0.25048 0.87529 0.75111 1.00000
  U2 U 0.25048 0.37529 0.74889 1.00000
  U3 U 0.24974 0.87637 0.41656 1.00000
  U4 U 0.24974 0.37637 0.08344 1.00000
  U5 U 0.75026 0.62363 0.91656 1.00000
  U6 U 0.75026 0.12363 0.58344 1.00000
  U7 U 0.74952 0.62471 0.25111 1.00000
  U8 U 0.74952 0.12471 0.24889 1.00000
  P1 P 0.25021 0.62742 0.58435 1.00000
  P2 P 0.25021 0.12742 0.91565 1.00000
  P3 P 0.25025 0.62485 0.91614 1.00000
  P4 P 0.25025 0.12485 0.58386 1.00000
  P5 P 0.24953 0.62571 0.25097 1.00000
  P6 P 0.24953 0.12571 0.24903 1.00000
  P7 P 0.75047 0.87429 0.75097 1.00000
  P8 P 0.75047 0.37429 0.74903 1.00000
  P9 P 0.74975 0.87515 0.41614 1.00000
  P10 P 0.74975 0.37515 0.08386 1.00000
  P11 P 0.74979 0.87258 0.08435 1.00000
  P12 P 0.74979 0.37258 0.41565 1.00000

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