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Ce4SmS5O4

Alexandria ALEX

Alex-ID: agm021106038 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce4SmS5O4
Alex-ID
agm021106038
元素数
4
位点数
14
空间群
I4/mmm (#139)
晶系
tetragonal
体积
264.65
ų
晶胞参数 a
3.9020
Å
晶胞参数 b
3.9020
Å
晶胞参数 c
17.5977
Å
α 角
83.66
°
β 角
96.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4SmS5O4
Ce
4.00 · 28.6%
Sm
1.00 · 7.1%
S
5.00 · 35.7%
O
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-3.0797
eV/atom
校正后总能量
-112.0452
eV
原始总能量
-105.9188
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.4818
总磁矩
-0.0003
μB

其他信息

原型 ID

AB4C4D5_1_spg139

分解产物

Ce4S3O4 CeSm2S5 CeSO Sm2SO2

计算时间

2025-03-06 09:54:01

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: agm021106038).

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 agm021106038
data_agm021106038
_cell_length_a     3.90204
_cell_length_b     3.90204
_cell_length_c     17.59767
_cell_angle_alpha  83.66123
_cell_angle_beta   96.33877
_cell_angle_gamma  89.99974
_cell_volume       264.65418
_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 0.30585 0.69415 0.61572 1.00000
  Ce2 Ce 0.69170 0.30830 0.38431 1.00000
  Ce3 Ce 0.11789 0.88211 0.23571 1.00000
  Ce4 Ce 0.87974 0.12026 0.76427 1.00000
  Sm1 Sm 0.50002 0.49998 0.99999 1.00000
  S1 S 0.77463 0.22537 0.55265 1.00000
  S2 S 0.41808 0.58192 0.84010 1.00000
  S3 S 0.22284 0.77716 0.44740 1.00000
  S4 S 0.57992 0.42008 0.15990 1.00000
  S5 S 0.99998 0.00002 0.00010 1.00000
  O1 O 0.15296 0.34705 0.30635 1.00000
  O2 O 0.65295 0.84704 0.30635 1.00000
  O3 O 0.84464 0.65537 0.69366 1.00000
  O4 O 0.34463 0.15536 0.69366 1.00000
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