导航

HEAS Data Platform · 材料科学计算数据库

La3Ce5Te

Alexandria ALEX

Alex-ID: agm072595874 · 空间群: C2/m (#12)

基础信息

化学式
La3Ce5Te
Alex-ID
agm072595874
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
279.12
ų
晶胞参数 a
7.9452
Å
晶胞参数 b
6.6423
Å
晶胞参数 c
6.6449
Å
α 角
117.41
°
β 角
98.61
°
γ 角
107.53
°

组成

元素组成(原子分数)
组成信息
化学式
La3Ce5Te
La
3.00 · 33.3%
Ce
5.00 · 55.6%
Te
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2197
eV/atom
形成能
-0.1347
eV/atom
校正后总能量
-48.8055
eV
原始总能量
-48.8055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
21.3281
总磁矩
0.2713
μB

其他信息

原型 ID

AB3C5_352_spg5

分解产物

La Ce LaTe

计算时间

2024-09-25 01:56:15.317871

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: agm072595874).

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 agm072595874
data_agm072595874
_cell_length_a     7.94525
_cell_length_b     6.64226
_cell_length_c     6.64490
_cell_angle_alpha  117.40824
_cell_angle_beta   98.60856
_cell_angle_gamma  107.52535
_cell_volume       279.12015
_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
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.67781 0.52906 0.54051 1.00000
  Ce3 Ce 0.32219 0.47094 0.45949 1.00000
  Ce4 Ce 0.32245 0.86336 0.85054 1.00000
  Ce5 Ce 0.67755 0.13664 0.14946 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
获取直接链接