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Ce6S4BrN3

Alexandria ALEX

Alex-ID: agm006236259 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Ce6S4BrN3
Alex-ID
agm006236259
元素数
4
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,223.26
ų
晶胞参数 a
3.9635
Å
晶胞参数 b
11.3790
Å
晶胞参数 c
27.1231
Å
α 角
90.00
°
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
Ce6S4BrN3
Ce
24.00 · 42.9%
S
16.00 · 28.6%
Br
4.00 · 7.1%
N
12.00 · 21.4%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-2.1087
eV/atom
校正后总能量
-428.6622
eV
原始总能量
-418.0469
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
115.0697
总磁矩
22.7048
μB

其他信息

原型 ID

AB3C4D6_31_spg62

分解产物

CeBrN CeS Ce2SN2

计算时间

2024-11-01 22:05:23

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: agm006236259).

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 agm006236259
data_agm006236259
_cell_length_a     3.96346
_cell_length_b     11.37902
_cell_length_c     27.12313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1223.26180
_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 0.75000 0.24684 0.82737 1.00000
  Ce2 Ce 0.75000 0.75373 0.93609 1.00000
  Ce3 Ce 0.75000 0.10185 0.96416 1.00000
  Ce4 Ce 0.25000 0.86452 0.78271 1.00000
  Ce5 Ce 0.75000 0.55127 0.80869 1.00000
  Ce6 Ce 0.75000 0.05127 0.69131 1.00000
  Ce7 Ce 0.25000 0.94873 0.30869 1.00000
  Ce8 Ce 0.25000 0.24627 0.06391 1.00000
  Ce9 Ce 0.75000 0.06058 0.42204 1.00000
  Ce10 Ce 0.25000 0.93942 0.57796 1.00000
  Ce11 Ce 0.75000 0.56058 0.07796 1.00000
  Ce12 Ce 0.25000 0.39815 0.46416 1.00000
  Ce13 Ce 0.25000 0.89815 0.03584 1.00000
  Ce14 Ce 0.25000 0.43942 0.92204 1.00000
  Ce15 Ce 0.25000 0.44873 0.19131 1.00000
  Ce16 Ce 0.75000 0.13548 0.21729 1.00000
  Ce17 Ce 0.75000 0.74684 0.67263 1.00000
  Ce18 Ce 0.25000 0.75316 0.17263 1.00000
  Ce19 Ce 0.25000 0.74627 0.43609 1.00000
  Ce20 Ce 0.75000 0.60185 0.53584 1.00000
  Ce21 Ce 0.75000 0.63548 0.28271 1.00000
  Ce22 Ce 0.25000 0.36452 0.71729 1.00000
  Ce23 Ce 0.75000 0.25373 0.56391 1.00000
  Ce24 Ce 0.25000 0.25316 0.32737 1.00000
  S1 S 0.75000 0.32406 0.13452 1.00000
  S2 S 0.75000 0.29941 0.39858 1.00000
  S3 S 0.25000 0.12960 0.76367 1.00000
  S4 S 0.75000 0.85401 0.49797 1.00000
  S5 S 0.25000 0.20059 0.89858 1.00000
  S6 S 0.25000 0.64599 0.99797 1.00000
  S7 S 0.25000 0.67594 0.86548 1.00000
  S8 S 0.25000 0.70059 0.60142 1.00000
  S9 S 0.75000 0.87040 0.23633 1.00000
  S10 S 0.75000 0.35401 0.00203 1.00000
  S11 S 0.25000 0.14599 0.50203 1.00000
  S12 S 0.25000 0.17594 0.63452 1.00000
  S13 S 0.25000 0.62960 0.73633 1.00000
  S14 S 0.75000 0.82406 0.36548 1.00000
  S15 S 0.75000 0.79941 0.10142 1.00000
  S16 S 0.75000 0.37040 0.26367 1.00000
  Br1 Br 0.25000 0.04233 0.13775 1.00000
  Br2 Br 0.25000 0.54233 0.36225 1.00000
  Br3 Br 0.75000 0.45767 0.63775 1.00000
  Br4 Br 0.75000 0.95767 0.86225 1.00000
  N1 N 0.75000 0.92522 0.62719 1.00000
  N2 N 0.25000 0.07478 0.37281 1.00000
  N3 N 0.25000 0.57478 0.12719 1.00000
  N4 N 0.75000 0.40544 0.51333 1.00000
  N5 N 0.25000 0.61992 0.23733 1.00000
  N6 N 0.75000 0.42522 0.87281 1.00000
  N7 N 0.75000 0.38008 0.76267 1.00000
  N8 N 0.75000 0.90544 0.98667 1.00000
  N9 N 0.25000 0.59456 0.48667 1.00000
  N10 N 0.25000 0.11992 0.26267 1.00000
  N11 N 0.25000 0.09456 0.01333 1.00000
  N12 N 0.75000 0.88008 0.73733 1.00000
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