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Ce4TiGa3

Alexandria ALEX

Alex-ID: agm017649568 · 空间群: I4/mcm (#140)

基础信息

化学式
Ce4TiGa3
Alex-ID
agm017649568
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
370.07
ų
晶胞参数 a
8.6651
Å
晶胞参数 b
8.6651
Å
晶胞参数 c
5.4728
Å
α 角
71.62
°
β 角
108.38
°
γ 角
95.70
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4TiGa3
Ce
8.00 · 50.0%
Ti
2.00 · 12.5%
Ga
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-0.4001
eV/atom
校正后总能量
-87.8379
eV
原始总能量
-87.8379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
38.4070
总磁矩
5.0368
μB

其他信息

原型 ID

AB3C4_157_spg140

分解产物

Ti2Ga Ce2Ga CeGa

计算时间

2024-12-06 10:30:47

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: agm017649568).

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 agm017649568
data_agm017649568
_cell_length_a     8.66506
_cell_length_b     8.66506
_cell_length_c     5.47277
_cell_angle_alpha  71.62349
_cell_angle_beta   108.37651
_cell_angle_gamma  95.69800
_cell_volume       370.07352
_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 0.13673 0.32715 0.90489 1.00000
  Ce2 Ce 0.86327 0.67285 0.09511 1.00000
  Ce3 Ce 0.67285 0.86327 0.40489 1.00000
  Ce4 Ce 0.32715 0.13673 0.59511 1.00000
  Ce5 Ce 0.32718 0.86325 0.23239 1.00000
  Ce6 Ce 0.67282 0.13675 0.76761 1.00000
  Ce7 Ce 0.86325 0.32718 0.26761 1.00000
  Ce8 Ce 0.13675 0.67282 0.73239 1.00000
  Ti1 Ti 0.49988 0.49988 0.75000 1.00000
  Ti2 Ti 0.50012 0.50012 0.25000 1.00000
  Ga1 Ga 0.50003 0.79206 0.85421 1.00000
  Ga2 Ga 0.49997 0.20794 0.14579 1.00000
  Ga3 Ga 0.20794 0.49997 0.35421 1.00000
  Ga4 Ga 0.79206 0.50003 0.64579 1.00000
  Ga5 Ga 0.00018 0.00018 0.75000 1.00000
  Ga6 Ga 0.99982 0.99982 0.25000 1.00000
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