导航

HEAS Data Platform · 材料科学计算数据库

Ce2PmErS4

Alexandria ALEX

Alex-ID: agm032164089 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ce2PmErS4
Alex-ID
agm032164089
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
359.02
ų
晶胞参数 a
7.9780
Å
晶胞参数 b
7.9780
Å
晶胞参数 c
7.9780
Å
α 角
120.21
°
β 角
119.80
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2PmErS4
Ce
4.00 · 25.0%
Pm
2.00 · 12.5%
Er
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-2.3548
eV/atom
校正后总能量
-113.0584
eV
原始总能量
-107.7507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
22.3849
总磁矩
2.8490
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Ce3PmS4 CePm4S5 CeEr2S3

计算时间

2025-01-22 00:16:03

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: agm032164089).

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 agm032164089
data_agm032164089
_cell_length_a     7.97800
_cell_length_b     7.97800
_cell_length_c     7.97800
_cell_angle_alpha  120.21023
_cell_angle_beta   119.80344
_cell_angle_gamma  89.98852
_cell_volume       359.01672
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74448 0.74483 0.50034 1.00000
  S2 S 0.74448 0.24414 0.99966 1.00000
  S3 S 0.25552 0.75586 0.00034 1.00000
  S4 S 0.25552 0.25517 0.49966 1.00000
  S5 S 0.73908 0.24980 0.48929 1.00000
  S6 S 0.26051 0.24980 0.01071 1.00000
  S7 S 0.73949 0.75020 0.98929 1.00000
  S8 S 0.26092 0.75020 0.51071 1.00000
获取直接链接