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Pm2UTe4

Alexandria ALEX

Alex-ID: agm096406071 · 空间群: P2/m (#10)

基础信息

化学式
Pm2UTe4
Alex-ID
agm096406071
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
253.47
ų
晶胞参数 a
7.4288
Å
晶胞参数 b
4.4456
Å
晶胞参数 c
7.6772
Å
α 角
90.00
°
β 角
91.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2UTe4
Pm
2.00 · 28.6%
U
1.00 · 14.3%
Te
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1171
eV/atom
形成能
-1.0885
eV/atom
校正后总能量
-40.9759
eV
原始总能量
-40.9759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
8.8169
总磁矩
3.1384
μB

其他信息

原型 ID

AB2C4_111_spg111

分解产物

Pm2Te3 U2Te UTe2

计算时间

2025-04-11 13:43:36

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: agm096406071).

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 agm096406071
data_agm096406071
_cell_length_a     7.42879
_cell_length_b     4.44561
_cell_length_c     7.67723
_cell_angle_alpha  90.00000
_cell_angle_beta   91.41091
_cell_angle_gamma  90.00000
_cell_volume       253.46741
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75923 0.50000 0.67192 1.00000
  Te2 Te 0.74701 0.00000 0.16924 1.00000
  Te3 Te 0.25299 0.00000 0.83076 1.00000
  Te4 Te 0.24077 0.50000 0.32808 1.00000
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