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CsRbMgF4

Alexandria ALEX

Alex-ID: agm087583953 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CsRbMgF4
Alex-ID
agm087583953
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
254.38
ų
晶胞参数 a
7.8450
Å
晶胞参数 b
7.8450
Å
晶胞参数 c
8.3771
Å
α 角
74.35
°
β 角
105.65
°
γ 角
149.07
°

组成

元素组成（原子分数）
组成信息
化学式
CsRbMgF4
Cs
2.00 · 14.3%
Rb
2.00 · 14.3%
Mg
2.00 · 14.3%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-3.3460
eV/atom
校正后总能量
-65.0453
eV
原始总能量
-65.0453
eV

电子结构

间接带隙
6.1975
eV
直接带隙
6.3116
eV
费米能级态密度
0.0000
总磁矩
0.0203
μB

其他信息

原型 ID

ABCD4_1706_spg12

分解产物

CsF Cs4Mg3F10 Rb2MgF4

计算时间

2025-03-15 03:31:05

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: agm087583953).

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 agm087583953
data_agm087583953
_cell_length_a     7.84498
_cell_length_b     7.84498
_cell_length_c     8.37705
_cell_angle_alpha  74.35024
_cell_angle_beta   105.64976
_cell_angle_gamma  149.07206
_cell_volume       254.38393
_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
  Cs1 Cs 0.15234 0.84766 0.57806 1.00000
  Cs2 Cs 0.84766 0.15234 0.42194 1.00000
  Rb1 Rb 0.14365 0.85635 0.07135 1.00000
  Rb2 Rb 0.85635 0.14365 0.92865 1.00000
  Mg1 Mg 0.50151 0.49849 0.75359 1.00000
  Mg2 Mg 0.49849 0.50151 0.24641 1.00000
  F1 F 0.63676 0.36324 0.30945 1.00000
  F2 F 0.36324 0.63676 0.69055 1.00000
  F3 F 0.64063 0.35937 0.83050 1.00000
  F4 F 0.35937 0.64063 0.16950 1.00000
  F5 F 0.00146 0.99854 0.75427 1.00000
  F6 F 0.50000 0.50000 0.00000 1.00000
  F7 F 0.99854 0.00146 0.24573 1.00000
  F8 F 0.50000 0.50000 0.50000 1.00000
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