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CeGa5Tc

Alexandria ALEX

Alex-ID: agm003761933 · 空间群: P4/mmm (#123)

基础信息

化学式
CeGa5Tc
Alex-ID
agm003761933
元素数
3
位点数
7
空间群
P4/mmm (#123)
晶系
tetragonal
体积
135.28
ų
晶胞参数 a
4.4339
Å
晶胞参数 b
4.4339
Å
晶胞参数 c
6.8810
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
CeGa5Tc
Ce
1.00 · 14.3%
Ga
5.00 · 71.4%
Tc
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0369
eV/atom
形成能
-0.3794
eV/atom
校正后总能量
-34.1023
eV
原始总能量
-34.1023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
6.6306
总磁矩
0.0032
μB

其他信息

原型 ID

ABC5_3_spg123

分解产物

Ce4Ga12Tc GaTc2 Ga4Tc

计算时间

2022-04-19 16:31:56.615038

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: agm003761933).

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 agm003761933
data_agm003761933
_cell_length_a     4.43394
_cell_length_b     4.43394
_cell_length_c     6.88103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.27959
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.69327 1.00000
  Ga2 Ga 0.00000 0.50000 0.69327 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.50000 0.30673 1.00000
  Ga5 Ga 0.50000 0.00000 0.30673 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
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