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TmAlZn2

Alexandria ALEX

Alex-ID: agm005680816 · 空间群: Cmcm (#63)

基础信息

化学式
TmAlZn2
Alex-ID
agm005680816
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
293.86
ų
晶胞参数 a
4.4124
Å
晶胞参数 b
6.4681
Å
晶胞参数 c
10.2966
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
TmAlZn2
Tm
4.00 · 25.0%
Al
4.00 · 25.0%
Zn
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.3811
eV/atom
校正后总能量
-49.1920
eV
原始总能量
-49.1920
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0246
eV
费米能级态密度
4.8372
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_3002_spg38

分解产物

Tm3Al3Zn8 TmZn3 TmAl2

计算时间

2023-07-11 19:19:28.768922

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: agm005680816).

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 agm005680816
data_agm005680816
_cell_length_a     4.41238
_cell_length_b     6.46809
_cell_length_c     10.29656
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.86021
_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 0.24992 0.34412 1.00000
  Tm2 Tm 0.25000 0.75008 0.65588 1.00000
  Tm3 Tm 0.75000 0.74992 0.15588 1.00000
  Tm4 Tm 0.25000 0.25008 0.84412 1.00000
  Al1 Al 0.75000 0.25036 0.05129 1.00000
  Al2 Al 0.25000 0.74964 0.94871 1.00000
  Al3 Al 0.75000 0.75036 0.44871 1.00000
  Al4 Al 0.25000 0.24964 0.55129 1.00000
  Zn1 Zn 0.25000 0.94608 0.36906 1.00000
  Zn2 Zn 0.75000 0.05392 0.63094 1.00000
  Zn3 Zn 0.25000 0.44608 0.13094 1.00000
  Zn4 Zn 0.75000 0.55392 0.86906 1.00000
  Zn5 Zn 0.25000 0.05376 0.13040 1.00000
  Zn6 Zn 0.75000 0.94624 0.86960 1.00000
  Zn7 Zn 0.25000 0.55376 0.36960 1.00000
  Zn8 Zn 0.75000 0.44624 0.63040 1.00000
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