CeSmScS3

Alexandria ALEX

Alex-ID: agm005035359 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CeSmScS3

Alex-ID

agm005035359

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

291.30

Å³

晶胞参数 a

3.8262

晶胞参数 b

8.3476

晶胞参数 c

9.2297

α 角

98.83

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CeSmScS3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.2402

eV/atom

形成能

-2.0828

eV/atom

校正后总能量

-83.7364

原始总能量

-79.7557

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

15.2324

总磁矩

1.6291

μB

其他信息

原型 ID

ABCD3_393_spg11

分解产物

CeSm4S5 Ce3SmS4 ScS

计算时间

2022-08-08 12:01:14.409181

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: agm005035359).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005035359
data_agm005035359
_cell_length_a     3.82622
_cell_length_b     8.34756
_cell_length_c     9.22967
_cell_angle_alpha  98.82822
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.29990
_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 0.25000 0.15256 0.18860 1.00000
  Ce2 Ce 0.75000 0.84744 0.81140 1.00000
  Sm1 Sm 0.25000 0.63920 0.13475 1.00000
  Sm2 Sm 0.75000 0.36080 0.86525 1.00000
  Sc1 Sc 0.25000 0.12124 0.59584 1.00000
  Sc2 Sc 0.75000 0.87876 0.40416 1.00000
  S1 S 0.75000 0.88876 0.12820 1.00000
  S2 S 0.25000 0.11124 0.87180 1.00000
  S3 S 0.25000 0.80862 0.55938 1.00000
  S4 S 0.75000 0.19138 0.44062 1.00000
  S5 S 0.75000 0.40560 0.16827 1.00000
  S6 S 0.25000 0.59440 0.83173 1.00000

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