导航

HEAS Data Platform · 材料科学计算数据库

CsRb2MnBr6

Alexandria ALEX

Alex-ID: agm004936664 · 空间群: P2_1/c (#14)

基础信息

化学式
CsRb2MnBr6
Alex-ID
agm004936664
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
796.85
ų
晶胞参数 a
8.0062
Å
晶胞参数 b
8.7871
Å
晶胞参数 c
11.3418
Å
α 角
90.00
°
β 角
87.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsRb2MnBr6
Cs
2.00 · 10.0%
Rb
4.00 · 20.0%
Mn
2.00 · 10.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
-1.3099
eV/atom
校正后总能量
-70.1956
eV
原始总能量
-70.1956
eV

电子结构

间接带隙
0.2982
eV
直接带隙
0.3531
eV
费米能级态密度
2.7350
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D6_751_spg14

分解产物

Rb2MnBr5 Cs2MnBr5 RbBr

计算时间

2022-07-27 03:47:28.554378

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: agm004936664).

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 agm004936664
data_agm004936664
_cell_length_a     8.00622
_cell_length_b     8.78715
_cell_length_c     11.34179
_cell_angle_alpha  90.00000
_cell_angle_beta   87.03640
_cell_angle_gamma  90.00000
_cell_volume       796.84874
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.03310 0.93048 0.25878 1.00000
  Rb2 Rb 0.53310 0.56952 0.75878 1.00000
  Rb3 Rb 0.96690 0.06952 0.74122 1.00000
  Rb4 Rb 0.46690 0.43048 0.24122 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.25217 0.65556 0.03507 1.00000
  Br2 Br 0.75217 0.84444 0.53507 1.00000
  Br3 Br 0.74783 0.34444 0.96493 1.00000
  Br4 Br 0.24783 0.15556 0.46493 1.00000
  Br5 Br 0.34070 0.73910 0.40873 1.00000
  Br6 Br 0.84070 0.76090 0.90873 1.00000
  Br7 Br 0.65930 0.26090 0.59127 1.00000
  Br8 Br 0.15930 0.23910 0.09127 1.00000
  Br9 Br 0.88001 0.56511 0.19898 1.00000
  Br10 Br 0.38001 0.93489 0.69898 1.00000
  Br11 Br 0.11999 0.43489 0.80102 1.00000
  Br12 Br 0.61999 0.06511 0.30102 1.00000
获取直接链接