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Tm5ThAs6

Alexandria ALEX

Alex-ID: agm006127019 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm5ThAs6
Alex-ID
agm006127019
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
292.18
ų
晶胞参数 a
7.0979
Å
晶胞参数 b
7.0979
Å
晶胞参数 c
7.1015
Å
α 角
99.62
°
β 角
99.62
°
γ 角
119.95
°

组成

元素组成（原子分数）
组成信息
化学式
Tm5ThAs6
As
6.00 · 50.0%
Tm
5.00 · 41.7%
Th
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4917
eV/atom
校正后总能量
-75.5778
eV
原始总能量
-75.5778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3739
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Tm5ThAs6

计算时间

2023-08-18 09:00:11.072714

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: agm006127019).

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 agm006127019
data_agm006127019
_cell_length_a     7.09792
_cell_length_b     7.09792
_cell_length_c     7.10154
_cell_angle_alpha  99.62292
_cell_angle_beta   99.62293
_cell_angle_gamma  119.95460
_cell_volume       292.17501
_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
  As1 As 0.42373 0.08478 0.25435 1.00000
  As2 As 0.91522 0.57627 0.74565 1.00000
  As3 As 0.25485 0.25485 0.74751 1.00000
  As4 As 0.74515 0.74515 0.25249 1.00000
  As5 As 0.08478 0.42373 0.25435 1.00000
  As6 As 0.57627 0.91522 0.74565 1.00000
  Tm1 Tm 0.83470 0.16530 0.50000 1.00000
  Tm2 Tm 0.66691 0.33309 1.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.33309 0.66691 0.00000 1.00000
  Tm5 Tm 0.16530 0.83470 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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