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K2Ce2Br7

Alexandria ALEX

Alex-ID: agm003320008 · 空间群: Imm2 (#44)

基础信息

化学式
K2Ce2Br7
Alex-ID
agm003320008
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
429.83
ų
晶胞参数 a
4.5629
Å
晶胞参数 b
10.0377
Å
晶胞参数 c
10.0377
Å
α 角
77.85
°
β 角
76.86
°
γ 角
76.86
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ce2Br7
K
2.00 · 18.2%
Ce
2.00 · 18.2%
Br
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0738
eV/atom
形成能
-1.6971
eV/atom
校正后总能量
-44.4508
eV
原始总能量
-44.4508
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
12.7656
总磁矩
3.0002
μB

其他信息

原型 ID

A2B2C7_437_spg44

分解产物

K2CeBr5 Ce2Br5 Ce

计算时间

2023-03-26 01:11:29.945563

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: agm003320008).

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 agm003320008
data_agm003320008
_cell_length_a     4.56293
_cell_length_b     10.03767
_cell_length_c     10.03767
_cell_angle_alpha  77.84849
_cell_angle_beta   76.86242
_cell_angle_gamma  76.86242
_cell_volume       429.82772
_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 0.84466 0.60041 0.71027 1.00000
  K2 K 0.15534 0.28973 0.39959 1.00000
  Ce1 Ce 0.00000 0.03698 0.96302 1.00000
  Ce2 Ce 0.50000 0.74340 0.25660 1.00000
  Br1 Br 0.13000 0.57406 0.16594 1.00000
  Br2 Br 0.86364 0.32964 0.94309 1.00000
  Br3 Br 0.50000 0.49739 0.50261 1.00000
  Br4 Br 0.38259 0.06306 0.17176 1.00000
  Br5 Br 0.61741 0.82824 0.93694 1.00000
  Br6 Br 0.87000 0.83406 0.42594 1.00000
  Br7 Br 0.13636 0.05691 0.67036 1.00000
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