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Tm2In3Co

Alexandria ALEX

Alex-ID: agm002265076 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Tm2In3Co
Alex-ID
agm002265076
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
262.71
ų
晶胞参数 a
5.8560
Å
晶胞参数 b
5.8560
Å
晶胞参数 c
8.8460
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2In3Co
Tm
4.00 · 33.3%
Co
2.00 · 16.7%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1418
eV/atom
形成能
-0.2234
eV/atom
校正后总能量
-51.4324
eV
原始总能量
-51.4324
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
7.8033
总磁矩
0.4705
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Tm3In7 Tm3(In2Co)2 Tm11In9Co4

计算时间

2023-03-25 01:08:30.402974

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: agm002265076).

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 agm002265076
data_agm002265076
_cell_length_a     5.85602
_cell_length_b     5.85602
_cell_length_c     8.84605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00086
_cell_volume       262.71237
_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 0.66666 0.33334 0.94488 1.00000
  Tm2 Tm 0.33334 0.66666 0.44488 1.00000
  Tm3 Tm 0.66666 0.33334 0.55512 1.00000
  Tm4 Tm 0.33334 0.66666 0.05512 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  In1 In 0.16472 0.83528 0.75000 1.00000
  In2 In 0.83528 0.67055 0.25000 1.00000
  In3 In 0.32945 0.16472 0.25000 1.00000
  In4 In 0.67055 0.83528 0.75000 1.00000
  In5 In 0.16472 0.32945 0.75000 1.00000
  In6 In 0.83528 0.16472 0.25000 1.00000
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