Rb3Ce(AsS4)2

Alexandria ALEX

Alex-ID: agm011663481 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb3Ce(AsS4)2

Alex-ID

agm011663481

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,764.48

Å³

晶胞参数 a

9.7580

晶胞参数 b

17.8158

晶胞参数 c

10.1908

α 角

90.00

β 角

95.16

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3Ce(AsS4)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0192

eV/atom

形成能

-1.2839

eV/atom

校正后总能量

-276.5196

原始总能量

-255.2889

电子结构

间接带隙

0.0126

直接带隙

0.0127

费米能级态密度

32.5960

总磁矩

4.1013

μB

其他信息

原型 ID

AB2C3D8_78_spg14

分解产物

Rb3AsS4 RbAsS2 CeS3

计算时间

2024-11-27 17:42:06.818986

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: agm011663481).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011663481
data_agm011663481
_cell_length_a     9.75803
_cell_length_b     17.81582
_cell_length_c     10.19083
_cell_angle_alpha  90.00000
_cell_angle_beta   95.15712
_cell_angle_gamma  90.00000
_cell_volume       1764.47603
_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
  Rb1 Rb 0.12753 0.28406 0.12477 1.00000
  Rb2 Rb 0.87247 0.78406 0.37523 1.00000
  Rb3 Rb 0.87247 0.71594 0.87523 1.00000
  Rb4 Rb 0.12753 0.21594 0.62477 1.00000
  Rb5 Rb 0.60343 0.21153 0.14805 1.00000
  Rb6 Rb 0.39657 0.71153 0.35195 1.00000
  Rb7 Rb 0.39657 0.78847 0.85195 1.00000
  Rb8 Rb 0.60343 0.28847 0.64805 1.00000
  Rb9 Rb 0.73255 0.45636 0.00574 1.00000
  Rb10 Rb 0.26745 0.95636 0.49426 1.00000
  Rb11 Rb 0.26745 0.54364 0.99426 1.00000
  Rb12 Rb 0.73255 0.04364 0.50574 1.00000
  Ce1 Ce 0.23943 0.01418 0.00928 1.00000
  Ce2 Ce 0.76057 0.51418 0.49072 1.00000
  Ce3 Ce 0.76057 0.98582 0.99072 1.00000
  Ce4 Ce 0.23943 0.48582 0.50928 1.00000
  As1 As 0.99509 0.59089 0.26671 1.00000
  As2 As 0.00491 0.09089 0.23329 1.00000
  As3 As 0.00491 0.40911 0.73329 1.00000
  As4 As 0.99509 0.90911 0.76671 1.00000
  As5 As 0.47489 0.40251 0.28715 1.00000
  As6 As 0.52511 0.90251 0.21285 1.00000
  As7 As 0.52511 0.59749 0.71285 1.00000
  As8 As 0.47489 0.09749 0.78715 1.00000
  S1 S 0.08679 0.68141 0.16204 1.00000
  S2 S 0.91321 0.18141 0.33796 1.00000
  S3 S 0.91321 0.31859 0.83796 1.00000
  S4 S 0.08679 0.81859 0.66204 1.00000
  S5 S 0.23108 0.08939 0.26269 1.00000
  S6 S 0.76892 0.58939 0.23731 1.00000
  S7 S 0.76892 0.91061 0.73731 1.00000
  S8 S 0.23108 0.41061 0.76269 1.00000
  S9 S 0.08687 0.48037 0.23677 1.00000
  S10 S 0.91313 0.98037 0.26323 1.00000
  S11 S 0.91313 0.51963 0.76323 1.00000
  S12 S 0.08687 0.01963 0.73677 1.00000
  S13 S 0.02274 0.60427 0.48423 1.00000
  S14 S 0.97726 0.10427 0.01577 1.00000
  S15 S 0.97726 0.39573 0.51577 1.00000
  S16 S 0.02274 0.89573 0.98423 1.00000
  S17 S 0.42930 0.37571 0.08069 1.00000
  S18 S 0.57070 0.87571 0.41931 1.00000
  S19 S 0.57070 0.62429 0.91931 1.00000
  S20 S 0.42930 0.12429 0.58069 1.00000
  S21 S 0.32963 0.34505 0.40810 1.00000
  S22 S 0.67037 0.84505 0.09190 1.00000
  S23 S 0.67037 0.65495 0.59190 1.00000
  S24 S 0.32963 0.15495 0.90810 1.00000
  S25 S 0.68717 0.37203 0.36059 1.00000
  S26 S 0.31283 0.87203 0.13941 1.00000
  S27 S 0.31283 0.62797 0.63941 1.00000
  S28 S 0.68717 0.12797 0.86059 1.00000
  S29 S 0.53824 0.02429 0.16758 1.00000
  S30 S 0.46176 0.52429 0.33242 1.00000
  S31 S 0.46176 0.97571 0.83242 1.00000
  S32 S 0.53824 0.47571 0.66758 1.00000

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