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Ce4TlCl12

Alexandria ALEX

Alex-ID: agm006009682 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce4TlCl12
Alex-ID
agm006009682
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
637.74
ų
晶胞参数 a
9.3935
Å
晶胞参数 b
9.3935
Å
晶胞参数 c
9.3935
Å
α 角
108.69
°
β 角
110.93
°
γ 角
108.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4TlCl12
Ce
4.00 · 23.5%
Tl
1.00 · 5.9%
Cl
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0672
eV/atom
形成能
-2.4444
eV/atom
校正后总能量
-82.7022
eV
原始总能量
-82.7022
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
38.1284
总磁矩
5.0000
μB

其他信息

原型 ID

AB4C12_21_spg71

分解产物

Tl CeCl3

计算时间

2023-08-07 17:47:23.607167

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: agm006009682).

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 agm006009682
data_agm006009682
_cell_length_a     9.39349
_cell_length_b     9.39348
_cell_length_c     9.39348
_cell_angle_alpha  108.69332
_cell_angle_beta   110.93280
_cell_angle_gamma  108.79750
_cell_volume       637.74236
_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 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.18398 0.75024 0.93422 1.00000
  Cl2 Cl 0.06446 0.74941 0.31505 1.00000
  Cl3 Cl 0.43435 0.74941 0.68495 1.00000
  Cl4 Cl 0.30597 0.11018 0.80422 1.00000
  Cl5 Cl 0.69403 0.49825 0.80422 1.00000
  Cl6 Cl 0.18398 0.24976 0.43373 1.00000
  Cl7 Cl 0.81602 0.75024 0.56627 1.00000
  Cl8 Cl 0.69403 0.88981 0.19578 1.00000
  Cl9 Cl 0.30597 0.50175 0.19578 1.00000
  Cl10 Cl 0.56565 0.25059 0.31505 1.00000
  Cl11 Cl 0.93554 0.25059 0.68495 1.00000
  Cl12 Cl 0.81602 0.24976 0.06578 1.00000
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