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KTl2CrBr6

Alexandria ALEX

Alex-ID: agm017602128 · 空间群: P-3m1 (#164)

基础信息

化学式
KTl2CrBr6
Alex-ID
agm017602128
元素数
4
位点数
10
空间群
P-3m1 (#164)
晶系
trigonal
体积
393.52
ų
晶胞参数 a
7.5059
Å
晶胞参数 b
7.5059
Å
晶胞参数 c
8.0680
Å
α 角
89.94
°
β 角
90.06
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
KTl2CrBr6
K
1.00 · 10.0%
Tl
2.00 · 20.0%
Cr
1.00 · 10.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-0.9982
eV/atom
校正后总能量
-35.4778
eV
原始总能量
-35.4778
eV

电子结构

间接带隙
1.5116
eV
直接带隙
1.5484
eV
费米能级态密度
-0.0001
总磁矩
2.9998
μB

其他信息

原型 ID

ABC2D6_442_spg164

分解产物

KTl3Br4 KTlBr2 CrBr3

计算时间

2025-01-22 17:15:20

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: agm017602128).

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 agm017602128
data_agm017602128
_cell_length_a     7.50595
_cell_length_b     7.50595
_cell_length_c     8.06797
_cell_angle_alpha  89.94204
_cell_angle_beta   90.05796
_cell_angle_gamma  120.03162
_cell_volume       393.52060
_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 0.50000 1.00000
  Tl1 Tl 0.66605 0.33395 0.89051 1.00000
  Tl2 Tl 0.33395 0.66605 0.10949 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.31813 0.15956 0.18268 1.00000
  Br2 Br 0.84044 0.68187 0.18268 1.00000
  Br3 Br 0.84069 0.15931 0.18142 1.00000
  Br4 Br 0.15956 0.31813 0.81732 1.00000
  Br5 Br 0.15931 0.84069 0.81858 1.00000
  Br6 Br 0.68187 0.84044 0.81732 1.00000
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