导航

HEAS Data Platform · 材料科学计算数据库

K(MoBr4)2

Alexandria ALEX

Alex-ID: agm005995392 · 空间群: P-1 (#2)

基础信息

化学式
K(MoBr4)2
Alex-ID
agm005995392
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
399.12
ų
晶胞参数 a
5.2730
Å
晶胞参数 b
9.6638
Å
晶胞参数 c
10.2878
Å
α 角
127.38
°
β 角
76.18
°
γ 角
105.71
°

组成

元素组成(原子分数)
组成信息
化学式
K(MoBr4)2
K
1.00 · 9.1%
Mo
2.00 · 18.2%
Br
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1571
eV/atom
形成能
-0.6025
eV/atom
校正后总能量
-42.7752
eV
原始总能量
-42.7752
eV

电子结构

间接带隙
0.0098
eV
直接带隙
0.0227
eV
费米能级态密度
6.5994
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C8_1359_spg12

分解产物

MoBr4 K2MoBr6 MoBr2

计算时间

2023-10-20 19:14:41

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: agm005995392).

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 agm005995392
data_agm005995392
_cell_length_a     5.27297
_cell_length_b     9.66381
_cell_length_c     10.28780
_cell_angle_alpha  127.37820
_cell_angle_beta   76.17849
_cell_angle_gamma  105.70565
_cell_volume       399.11837
_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
  K1 K 0.00000 0.00000 0.99999 1.00000
  Mo1 Mo 0.30140 0.41440 0.79826 1.00000
  Mo2 Mo 0.69860 0.58560 0.20171 1.00000
  Br1 Br 0.21019 0.54779 0.13532 1.00000
  Br2 Br 0.78981 0.45221 0.86465 1.00000
  Br3 Br 0.81807 0.88717 0.26467 1.00000
  Br4 Br 0.38024 0.30511 0.51155 1.00000
  Br5 Br 0.41740 0.73738 0.89637 1.00000
  Br6 Br 0.18193 0.11284 0.73532 1.00000
  Br7 Br 0.61976 0.69488 0.48843 1.00000
  Br8 Br 0.58260 0.26262 0.10363 1.00000
获取直接链接