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Ce2YTmS4

Alexandria ALEX

Alex-ID: agm034016207 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ce2YTmS4
Alex-ID
agm034016207
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
349.22
ų
晶胞参数 a
7.9044
Å
晶胞参数 b
7.9044
Å
晶胞参数 c
7.9044
Å
α 角
120.12
°
β 角
119.88
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2YTmS4
Ce
4.00 · 25.0%
Y
2.00 · 12.5%
Tm
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-2.3475
eV/atom
校正后总能量
-116.1836
eV
原始总能量
-110.8759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
22.1829
总磁矩
2.6605
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Ce2YS3 CeTm2S3 CeY2S3

计算时间

2025-01-25 06:35:56

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: agm034016207).

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 agm034016207
data_agm034016207
_cell_length_a     7.90443
_cell_length_b     7.90443
_cell_length_c     7.90443
_cell_angle_alpha  120.11730
_cell_angle_beta   119.88300
_cell_angle_gamma  89.99985
_cell_volume       349.21538
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74170 0.75329 0.98841 1.00000
  S2 S 0.26488 0.75329 0.51159 1.00000
  S3 S 0.73512 0.24671 0.48841 1.00000
  S4 S 0.25830 0.24671 0.01159 1.00000
  S5 S 0.74414 0.23747 0.99333 1.00000
  S6 S 0.74414 0.75080 0.50667 1.00000
  S7 S 0.25586 0.24920 0.49333 1.00000
  S8 S 0.25586 0.76253 0.00667 1.00000
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