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Tm2AlS

Alexandria ALEX

Alex-ID: agm005757069 · 空间群: Cmcm (#63)

基础信息

化学式
Tm2AlS
Alex-ID
agm005757069
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
175.74
ų
晶胞参数 a
4.1003
Å
晶胞参数 b
3.9008
Å
晶胞参数 c
11.1594
Å
α 角
100.07
°
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
Tm2AlS
Tm
4.00 · 50.0%
Al
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-1.3357
eV/atom
校正后总能量
-44.3172
eV
原始总能量
-42.9903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
3.1964
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_434_spg63

分解产物

TmAl Tm7AlS5 TmAl2

计算时间

2023-07-11 18:56:28.859065

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: agm005757069).

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 agm005757069
data_agm005757069
_cell_length_a     4.10030
_cell_length_b     3.90081
_cell_length_c     11.15936
_cell_angle_alpha  100.06571
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.74119
_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 0.75000 0.68343 0.36687 1.00000
  Tm2 Tm 0.25000 0.31657 0.63313 1.00000
  Tm3 Tm 0.75000 0.92640 0.85279 1.00000
  Tm4 Tm 0.25000 0.07360 0.14721 1.00000
  Al1 Al 0.25000 0.46172 0.92344 1.00000
  Al2 Al 0.75000 0.53828 0.07656 1.00000
  S1 S 0.25000 0.19489 0.38977 1.00000
  S2 S 0.75000 0.80511 0.61023 1.00000
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