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CeTm5Th4

Alexandria ALEX

Alex-ID: agm006124282 · 空间群: C2/m (#12)

基础信息

化学式
CeTm5Th4
Alex-ID
agm006124282
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
312.76
ų
晶胞参数 a
3.4549
Å
晶胞参数 b
11.4399
Å
晶胞参数 c
8.5793
Å
α 角
70.76
°
β 角
101.63
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
CeTm5Th4
Ce
1.00 · 10.0%
Tm
5.00 · 50.0%
Th
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1243
eV/atom
形成能
0.1050
eV/atom
校正后总能量
-56.9310
eV
原始总能量
-56.9310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.0514
总磁矩
0.0019
μB

其他信息

原型 ID

AB4C5_282_spg12

分解产物

Ce3Th Tm2Th CeTh3

计算时间

2023-10-11 03:13:03

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: agm006124282).

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 agm006124282
data_agm006124282
_cell_length_a     3.45491
_cell_length_b     11.43989
_cell_length_c     8.57927
_cell_angle_alpha  70.75515
_cell_angle_beta   101.62802
_cell_angle_gamma  90.01406
_cell_volume       312.76246
_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
  Tm1 Tm 0.20841 0.38432 0.41679 1.00000
  Tm2 Tm 0.19255 0.91225 0.38493 1.00000
  Tm3 Tm 0.80745 0.08775 0.61507 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.79159 0.61568 0.58321 1.00000
  Th1 Th 0.59712 0.19960 0.19494 1.00000
  Th2 Th 0.90774 0.29777 0.81702 1.00000
  Th3 Th 0.40288 0.80040 0.80506 1.00000
  Th4 Th 0.09226 0.70223 0.18298 1.00000
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