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CeGa2TcH6

Alexandria ALEX

Alex-ID: agm004970534 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
CeGa2TcH6
Alex-ID
agm004970534
元素数
4
位点数
20
空间群
Pnnm (#58)
晶系
orthorhombic
体积
198.87
ų
晶胞参数 a
4.2841
Å
晶胞参数 b
6.0429
Å
晶胞参数 c
7.6820
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeGa2TcH6
Ce
2.00 · 10.0%
Ga
4.00 · 20.0%
Tc
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1681
eV/atom
形成能
-0.1484
eV/atom
校正后总能量
-86.5610
eV
原始总能量
-86.5610
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
12.3677
总磁矩
1.3435
μB

其他信息

原型 ID

ABC2D6_1092_spg58

分解产物

CeTcH4 Ga2TcH5 CeH3 Ga4Tc

计算时间

2022-07-23 12:38:44.835566

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: agm004970534).

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 agm004970534
data_agm004970534
_cell_length_a     4.28405
_cell_length_b     6.04287
_cell_length_c     7.68201
_cell_angle_alpha  90.00027
_cell_angle_beta   90.00427
_cell_angle_gamma  90.00000
_cell_volume       198.87181
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.97163 0.29812 1.00000
  Ga2 Ga 0.50000 0.52833 0.79786 1.00000
  Ga3 Ga 1.00000 0.02837 0.70188 1.00000
  Ga4 Ga 0.50000 0.47167 0.20214 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  H1 H 0.23294 0.69023 0.11687 1.00000
  H2 H 0.73294 0.80975 0.61685 1.00000
  H3 H 0.76706 0.30977 0.88313 1.00000
  H4 H 0.26706 0.19025 0.38315 1.00000
  H5 H 0.49994 0.71645 0.39703 1.00000
  H6 H 0.99994 0.78353 0.89702 1.00000
  H7 H 0.50006 0.28355 0.60297 1.00000
  H8 H 0.00006 0.21647 0.10298 1.00000
  H9 H 0.76727 0.69021 0.11703 1.00000
  H10 H 0.26726 0.80977 0.61701 1.00000
  H11 H 0.23273 0.30979 0.88297 1.00000
  H12 H 0.73274 0.19023 0.38299 1.00000
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