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Tm4Th12W

Alexandria ALEX

Alex-ID: agm099430516 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tm4Th12W
Alex-ID
agm099430516
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
550.29
ų
晶胞参数 a
10.1732
Å
晶胞参数 b
10.1732
Å
晶胞参数 c
5.3171
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
Tm4Th12W
Tm
4.00 · 23.5%
Th
12.00 · 70.6%
W
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.2001
eV/atom
形成能
0.1938
eV/atom
校正后总能量
-116.6135
eV
原始总能量
-116.6135
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
27.1019
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_714_spg123

分解产物

Tm2Th Th W

计算时间

2025-04-21 12:36:22

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: agm099430516).

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 agm099430516
data_agm099430516
_cell_length_a     10.17320
_cell_length_b     10.17320
_cell_length_c     5.31713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.29035
_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 0.24070 0.24070 0.00000 1.00000
  Tm2 Tm 0.75930 0.24070 0.00000 1.00000
  Tm3 Tm 0.24070 0.75930 0.00000 1.00000
  Tm4 Tm 0.75930 0.75930 0.00000 1.00000
  Th1 Th 0.50000 0.22080 0.50000 1.00000
  Th2 Th 0.00000 0.24619 0.50000 1.00000
  Th3 Th 0.50000 0.77920 0.50000 1.00000
  Th4 Th 0.00000 0.75381 0.50000 1.00000
  Th5 Th 0.22080 0.50000 0.50000 1.00000
  Th6 Th 0.77920 0.50000 0.50000 1.00000
  Th7 Th 0.24619 0.00000 0.50000 1.00000
  Th8 Th 0.75381 0.00000 0.50000 1.00000
  Th9 Th 0.50000 0.50000 0.00000 1.00000
  Th10 Th 0.00000 0.50000 0.00000 1.00000
  Th11 Th 0.50000 0.00000 0.00000 1.00000
  Th12 Th 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
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