导航

HEAS Data Platform · 材料科学计算数据库

Tm6Ga3Co5Ge

Alexandria ALEX

Alex-ID: agm010654074 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Tm6Ga3Co5Ge
Alex-ID
agm010654074
元素数
4
位点数
15
空间群
P-6m2 (#187)
晶系
hexagonal
体积
278.88
ų
晶胞参数 a
8.9310
Å
晶胞参数 b
8.9310
Å
晶胞参数 c
4.0372
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
Tm6Ga3Co5Ge
Tm
6.00 · 40.0%
Ga
3.00 · 20.0%
Co
5.00 · 33.3%
Ge
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-0.4956
eV/atom
校正后总能量
-83.5867
eV
原始总能量
-83.5867
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
16.0928
总磁矩
0.0021
μB

其他信息

原型 ID

AB3C5D6_5_spg187

分解产物

Tm7Ga7Co6 Tm3CoGe2 TmCoGe Tm2GaCo2

计算时间

2024-08-24 23:43:27.124345

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: agm010654074).

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 agm010654074
data_agm010654074
_cell_length_a     8.93098
_cell_length_b     8.93098
_cell_length_c     4.03722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.87604
_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 0.69510 0.84755 0.50000 1.00000
  Tm2 Tm 0.15245 0.84755 0.50000 1.00000
  Tm3 Tm 0.15245 0.30490 0.50000 1.00000
  Tm4 Tm 0.41022 0.20511 0.00000 1.00000
  Tm5 Tm 0.79489 0.20511 0.00000 1.00000
  Tm6 Tm 0.79489 0.58978 0.00000 1.00000
  Ga1 Ga 0.12862 0.56431 0.00000 1.00000
  Ga2 Ga 0.43569 0.56431 0.00000 1.00000
  Ga3 Ga 0.43569 0.87138 0.00000 1.00000
  Co1 Co 0.33333 0.66667 0.50000 1.00000
  Co2 Co 0.95871 0.47935 0.50000 1.00000
  Co3 Co 0.52065 0.47935 0.50000 1.00000
  Co4 Co 0.52065 0.04129 0.50000 1.00000
  Co5 Co 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
获取直接链接