导航

HEAS Data Platform · 材料科学计算数据库

Ce6Te5P

Alexandria ALEX

Alex-ID: agm003676967 · 空间群: C2/m (#12)

基础信息

化学式
Ce6Te5P
Alex-ID
agm003676967
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
368.18
ų
晶胞参数 a
7.6446
Å
晶胞参数 b
7.6940
Å
晶胞参数 c
7.6740
Å
α 角
59.91
°
β 角
80.37
°
γ 角
70.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6Te5P
Ce
6.00 · 50.0%
Te
5.00 · 41.7%
P
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-1.3929
eV/atom
校正后总能量
-73.4359
eV
原始总能量
-73.4359
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
42.1508
总磁矩
6.4839
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Ce2TeP CeTe

计算时间

2022-04-10 02:08:10.702520

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: agm003676967).

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 agm003676967
data_agm003676967
_cell_length_a     7.64460
_cell_length_b     7.69396
_cell_length_c     7.67404
_cell_angle_alpha  59.91408
_cell_angle_beta   80.37363
_cell_angle_gamma  70.51385
_cell_volume       368.18479
_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 0.76916 0.07572 0.30888 1.00000
  Ce2 Ce 0.23084 0.61540 0.30888 1.00000
  Ce3 Ce 0.24144 0.22634 0.00000 1.00000
  Ce4 Ce 0.75856 0.77366 1.00000 1.00000
  Ce5 Ce 0.76916 0.38460 0.69112 1.00000
  Ce6 Ce 0.23084 0.92428 0.69112 1.00000
  Te1 Te 0.50000 0.17714 0.64573 1.00000
  Te2 Te 0.00000 0.33594 0.32813 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 1.00000 0.66406 0.67187 1.00000
  Te5 Te 0.50000 0.82286 0.35427 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
获取直接链接