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Tm2Al3Cr

Alexandria ALEX

Alex-ID: agm005848890 · 空间群: R-3m (#166)

基础信息

化学式
Tm2Al3Cr
Alex-ID
agm005848890
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
116.39
ų
晶胞参数 a
5.5203
Å
晶胞参数 b
5.5203
Å
晶胞参数 c
5.4412
Å
α 角
90.00
°
β 角
120.49
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2Al3Cr
Tm
2.00 · 33.3%
Al
3.00 · 50.0%
Cr
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-0.3471
eV/atom
校正后总能量
-31.8857
eV
原始总能量
-31.8857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
3.7022
总磁矩
2.5055
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

TmAl2 TmAl Cr

计算时间

2023-08-26 17:39:47.709078

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: agm005848890).

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 agm005848890
data_agm005848890
_cell_length_a     5.52034
_cell_length_b     5.52034
_cell_length_c     5.44117
_cell_angle_alpha  90.00061
_cell_angle_beta   120.48724
_cell_angle_gamma  119.99466
_cell_volume       116.38709
_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 0.74632 0.37301 0.11933 1.00000
  Tm2 Tm 0.25368 0.62699 0.88067 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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