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Ce2Tl3Cr2

Alexandria ALEX

Alex-ID: agm009778902 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Tl3Cr2
Alex-ID
agm009778902
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
163.27
ų
晶胞参数 a
5.4135
Å
晶胞参数 b
5.4135
Å
晶胞参数 c
7.5084
Å
α 角
71.40
°
β 角
71.40
°
γ 角
52.56
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Tl3Cr2
Ce
2.00 · 28.6%
Tl
3.00 · 42.9%
Cr
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.3641
eV/atom
形成能
0.1910
eV/atom
校正后总能量
-36.8763
eV
原始总能量
-36.8763
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
7.6881
总磁矩
1.5758
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

CeTl3 CeTl Cr

计算时间

2024-06-03 20:15:47.552287

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: agm009778902).

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 agm009778902
data_agm009778902
_cell_length_a     5.41351
_cell_length_b     5.41351
_cell_length_c     7.50840
_cell_angle_alpha  71.39636
_cell_angle_beta   71.39636
_cell_angle_gamma  52.55587
_cell_volume       163.27016
_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 0.87563 0.87563 0.78450 1.00000
  Ce2 Ce 0.12437 0.12437 0.21550 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.64040 0.64040 0.54041 1.00000
  Tl3 Tl 0.35960 0.35960 0.45959 1.00000
  Cr1 Cr 0.90941 0.90941 0.19243 1.00000
  Cr2 Cr 0.09059 0.09059 0.80757 1.00000
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