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U8P4Rh

Alexandria ALEX

Alex-ID: agm097990201 · 空间群: P1 (#1)

基础信息

化学式
U8P4Rh
Alex-ID
agm097990201
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
246.50
ų
晶胞参数 a
3.6977
Å
晶胞参数 b
8.4156
Å
晶胞参数 c
8.5264
Å
α 角
69.54
°
β 角
85.74
°
γ 角
94.21
°

组成

元素组成(原子分数)
组成信息
化学式
U8P4Rh
U
8.00 · 61.5%
P
4.00 · 30.8%
Rh
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0961
eV/atom
形成能
-0.6329
eV/atom
校正后总能量
-127.5243
eV
原始总能量
-127.5243
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
27.2457
总磁矩
2.3250
μB

其他信息

原型 ID

AB4C8_692_spg1

分解产物

UP U2P URh

计算时间

2025-06-18 04:30:20

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: agm097990201).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097990201
data_agm097990201
_cell_length_a     3.69769
_cell_length_b     8.41560
_cell_length_c     8.52642
_cell_angle_alpha  69.53925
_cell_angle_beta   85.74233
_cell_angle_gamma  94.21305
_cell_volume       246.49504
_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
  U1 U 0.70520 0.14717 0.18351 1.00000
  U2 U 0.67087 0.69768 0.22842 1.00000
  U3 U 0.61604 0.63046 0.66241 1.00000
  U4 U 0.50716 0.24392 0.57532 1.00000
  U5 U 0.39083 0.86091 0.39991 1.00000
  U6 U 0.22801 0.31513 0.27403 1.00000
  U7 U 0.26268 0.34199 0.82906 1.00000
  U8 U 0.31417 0.76854 0.84599 1.00000
  P1 P 0.23293 0.96238 0.06409 1.00000
  P2 P 0.77074 0.49735 0.00662 1.00000
  P3 P 0.09316 0.51363 0.47347 1.00000
  P4 P 0.92028 0.97963 0.59207 1.00000
  Rh1 Rh 0.78794 0.04120 0.86511 1.00000
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