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Tm4CdTe2

Alexandria ALEX

Alex-ID: agm003458396 · 空间群: I4_1/amd (#141)

基础信息

化学式
Tm4CdTe2
Alex-ID
agm003458396
元素数
3
位点数
14
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
416.00
ų
晶胞参数 a
8.1533
Å
晶胞参数 b
8.1532
Å
晶胞参数 c
8.1385
Å
α 角
108.99
°
β 角
108.98
°
γ 角
110.52
°

组成

元素组成(原子分数)
组成信息
化学式
Tm4CdTe2
Tm
8.00 · 57.1%
Cd
2.00 · 14.3%
Te
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1414
eV/atom
形成能
-0.6406
eV/atom
校正后总能量
-59.1541
eV
原始总能量
-59.1541
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
9.5826
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C4_191_spg122

分解产物

Tm3Te2 Tm3Cd2 TmTe

计算时间

2022-02-16 11:23:42.772384

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: agm003458396).

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 agm003458396
data_agm003458396
_cell_length_a     8.15326
_cell_length_b     8.15324
_cell_length_c     8.13853
_cell_angle_alpha  108.98785
_cell_angle_beta   108.98081
_cell_angle_gamma  110.52124
_cell_volume       416.00469
_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 0.94588 0.25395 0.30715 1.00000
  Tm2 Tm 0.30434 0.49605 0.19306 1.00000
  Tm3 Tm 0.94680 0.63873 0.69284 1.00000
  Tm4 Tm 0.74601 0.05410 0.69284 1.00000
  Tm5 Tm 0.36126 0.05317 0.30717 1.00000
  Tm6 Tm 0.30300 0.11128 0.80695 1.00000
  Tm7 Tm 0.50397 0.69568 0.80695 1.00000
  Tm8 Tm 0.88872 0.69702 0.19304 1.00000
  Cd1 Cd 0.24985 0.74985 0.50000 1.00000
  Cd2 Cd 0.00017 0.00016 0.00000 1.00000
  Te1 Te 0.62511 0.37501 0.75011 1.00000
  Te2 Te 0.62490 0.87500 0.24989 1.00000
  Te3 Te 0.62500 0.37488 0.24989 1.00000
  Te4 Te 0.12499 0.37511 0.75011 1.00000
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