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TmPuTh2Sb5

Alexandria ALEX

Alex-ID: agm005174880 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
TmPuTh2Sb5
Alex-ID
agm005174880
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
315.74
ų
晶胞参数 a
5.2433
Å
晶胞参数 b
5.2433
Å
晶胞参数 c
11.4846
Å
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
TmPuTh2Sb5
Tm
1.00 · 11.1%
Pu
1.00 · 11.1%
Th
2.00 · 22.2%
Sb
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.7483
eV/atom
形成能
-0.1208
eV/atom
校正后总能量
-55.3476
eV
原始总能量
-55.3476
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
20.0435
总磁矩
4.9342
μB

其他信息

原型 ID

ABC2D5_388_spg123

分解产物

Th3Sb4 PuSb2 TmSb Pu4Sb3

计算时间

2023-01-19 13:54:17.138174

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: agm005174880).

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 agm005174880
data_agm005174880
_cell_length_a     5.24330
_cell_length_b     5.24330
_cell_length_c     11.48455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.73505
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.30423 1.00000
  Th2 Th 0.50000 0.50000 0.69577 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.74950 1.00000
  Sb4 Sb 0.00000 0.00000 0.25050 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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