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GaTcH

Alexandria ALEX

Alex-ID: agm005606635 · 空间群: C2/m (#12)

基础信息

化学式
GaTcH
Alex-ID
agm005606635
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
66.15
ų
晶胞参数 a
2.9075
Å
晶胞参数 b
4.7610
Å
晶胞参数 c
5.1556
Å
α 角
102.59
°
β 角
90.00
°
γ 角
107.78
°

组成

元素组成(原子分数)
组成信息
化学式
GaTcH
Ga
2.00 · 33.3%
Tc
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1584
eV/atom
形成能
0.0042
eV/atom
校正后总能量
-33.2452
eV
原始总能量
-33.2452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0756
eV
费米能级态密度
3.4017
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_781_spg12

分解产物

Ga2TcH5 Ga4Tc Tc4H3

计算时间

2023-06-17 14:32:13.246143

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: agm005606635).

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 agm005606635
data_agm005606635
_cell_length_a     2.90750
_cell_length_b     4.76097
_cell_length_c     5.15561
_cell_angle_alpha  102.58937
_cell_angle_beta   90.00076
_cell_angle_gamma  107.77964
_cell_volume       66.15378
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.77109 0.54218 0.23183 1.00000
  Tc2 Tc 0.22891 0.45782 0.76817 1.00000
  H1 H 0.81010 0.62019 0.62807 1.00000
  H2 H 0.18990 0.37981 0.37193 1.00000
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