导航

HEAS Data Platform · 材料科学计算数据库

CaPm4Sm3Te8

Alexandria ALEX

Alex-ID: agm004733751 · 空间群: R-3m (#166)

基础信息

化学式
CaPm4Sm3Te8
Alex-ID
agm004733751
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
502.25
ų
晶胞参数 a
8.9186
Å
晶胞参数 b
8.9261
Å
晶胞参数 c
8.9184
Å
α 角
119.97
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaPm4Sm3Te8
Ca
1.00 · 6.3%
Pm
4.00 · 25.0%
Sm
3.00 · 18.8%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0259
eV/atom
形成能
-1.4178
eV/atom
校正后总能量
-82.9927
eV
原始总能量
-82.9927
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
9.6619
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

PmTe CaTe SmTe

计算时间

2023-02-03 05:51:39.231179

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: agm004733751).

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 agm004733751
data_agm004733751
_cell_length_a     8.91856
_cell_length_b     8.92613
_cell_length_c     8.91842
_cell_angle_alpha  119.97007
_cell_angle_beta   120.00051
_cell_angle_gamma  90.00000
_cell_volume       502.25477
_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
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.24799 0.74673 0.99878 1.00000
  Te2 Te 0.24798 0.74676 0.49597 1.00000
  Te3 Te 0.25058 0.25185 0.50116 1.00000
  Te4 Te 0.75079 0.74673 0.99878 1.00000
  Te5 Te 0.24921 0.25327 0.00122 1.00000
  Te6 Te 0.74942 0.74815 0.49884 1.00000
  Te7 Te 0.75202 0.25324 0.50403 1.00000
  Te8 Te 0.75201 0.25327 0.00122 1.00000
获取直接链接