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Ce2Fe2S5

Alexandria ALEX

Alex-ID: agm005524331 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ce2Fe2S5
Alex-ID
agm005524331
元素数
3
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
338.82
ų
晶胞参数 a
8.3826
Å
晶胞参数 b
8.3826
Å
晶胞参数 c
10.7548
Å
α 角
90.00
°
β 角
90.00
°
γ 角
153.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Fe2S5
S
10.00 · 55.6%
Fe
4.00 · 22.2%
Ce
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1046
eV/atom
形成能
-1.6192
eV/atom
校正后总能量
-128.0062
eV
原始总能量
-121.3716
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
21.8147
总磁矩
15.1646
μB

其他信息

原型 ID

A2B2C5_139_spg36

分解产物

FeS Ce3S5 Fe

计算时间

2023-08-14 13:01:08

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: agm005524331).

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 agm005524331
data_agm005524331
_cell_length_a     8.38260
_cell_length_b     8.38260
_cell_length_c     10.75477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.36256
_cell_volume       338.82028
_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
  S1 S 0.53477 0.46523 0.05755 1.00000
  S2 S 0.46523 0.53477 0.55755 1.00000
  S3 S 0.98607 0.01393 0.29355 1.00000
  S4 S 0.01393 0.98607 0.79355 1.00000
  S5 S 0.84704 0.15296 0.99593 1.00000
  S6 S 0.15296 0.84704 0.49593 1.00000
  S7 S 0.80472 0.19528 0.64613 1.00000
  S8 S 0.19528 0.80472 0.14613 1.00000
  S9 S 0.79451 0.20549 0.34053 1.00000
  S10 S 0.20549 0.79451 0.84053 1.00000
  Fe1 Fe 0.90445 0.09555 0.47220 1.00000
  Fe2 Fe 0.09555 0.90445 0.97220 1.00000
  Fe3 Fe 0.69415 0.30585 0.99633 1.00000
  Fe4 Fe 0.30585 0.69415 0.49633 1.00000
  Ce1 Ce 0.61480 0.38520 0.30064 1.00000
  Ce2 Ce 0.38520 0.61480 0.80064 1.00000
  Ce3 Ce 0.37687 0.62313 0.18844 1.00000
  Ce4 Ce 0.62313 0.37687 0.68844 1.00000
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