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U3PaTl3Te8

Alexandria ALEX

Alex-ID: agm004699343 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
U3PaTl3Te8
Alex-ID
agm004699343
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
551.08
ų
晶胞参数 a
8.6744
Å
晶胞参数 b
8.6738
Å
晶胞参数 c
9.8301
Å
α 角
116.19
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
U3PaTl3Te8
U
3.00 · 20.0%
Pa
1.00 · 6.7%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-0.5869
eV/atom
校正后总能量
-84.3985
eV
原始总能量
-84.3985
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
16.2049
总磁矩
10.0021
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

UTl2Te3 U3(TlTe3)2 Pa2Tl2Te5 U2Te

计算时间

2023-02-24 11:02:15.003272

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: agm004699343).

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 agm004699343
data_agm004699343
_cell_length_a     8.67440
_cell_length_b     8.67384
_cell_length_c     9.83009
_cell_angle_alpha  116.19213
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00213
_cell_volume       551.07819
_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 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.26058 0.52116 0.28188 1.00000
  Te2 Te 0.73942 0.47884 0.71812 1.00000
  Te3 Te 0.76148 0.52295 0.28293 1.00000
  Te4 Te 0.23852 0.47705 0.71707 1.00000
  Te5 Te 0.76153 0.02131 0.28297 1.00000
  Te6 Te 0.23847 0.97869 0.71703 1.00000
  Te7 Te 0.25978 0.02131 0.28297 1.00000
  Te8 Te 0.74022 0.97869 0.71703 1.00000
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