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Ce(TmTh2)2

Alexandria ALEX

Alex-ID: agm005965543 · 空间群: Cmmm (#65)

基础信息

化学式
Ce(TmTh2)2
Alex-ID
agm005965543
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
220.12
ų
晶胞参数 a
3.5341
Å
晶胞参数 b
3.5124
Å
晶胞参数 c
17.8207
Å
α 角
90.00
°
β 角
95.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(TmTh2)2
Tm
2.00 · 28.6%
Th
4.00 · 57.1%
Ce
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
0.0836
eV/atom
校正后总能量
-43.9813
eV
原始总能量
-43.9813
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0249
eV
费米能级态密度
12.9880
总磁矩
0.0013
μB

其他信息

原型 ID

AB2C4_916_spg65

分解产物

Tm2Th CeTh3

计算时间

2023-09-07 16:34:45

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: agm005965543).

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 agm005965543
data_agm005965543
_cell_length_a     3.53414
_cell_length_b     3.51242
_cell_length_c     17.82071
_cell_angle_alpha  90.00000
_cell_angle_beta   95.69070
_cell_angle_gamma  90.00000
_cell_volume       220.12498
_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
  Tm1 Tm 0.79172 0.50000 0.58343 1.00000
  Tm2 Tm 0.20828 0.50000 0.41657 1.00000
  Th1 Th 0.93112 0.50000 0.86223 1.00000
  Th2 Th 0.63923 0.00000 0.27846 1.00000
  Th3 Th 0.06888 0.50000 0.13777 1.00000
  Th4 Th 0.36077 0.00000 0.72154 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
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