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KNiBr

Alexandria ALEX

Alex-ID: agm003085693 · 空间群: Pnma (#62)

基础信息

化学式
KNiBr
Alex-ID
agm003085693
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
330.37
ų
晶胞参数 a
10.2222
Å
晶胞参数 b
3.6203
Å
晶胞参数 c
8.9272
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KNiBr
Ni
4.00 · 33.3%
K
4.00 · 33.3%
Br
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.7830
eV/atom
形成能
-0.3822
eV/atom
校正后总能量
-38.8228
eV
原始总能量
-38.8227
eV

电子结构

间接带隙
0.4320
eV
直接带隙
0.5133
eV
费米能级态密度
0.0000
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_910_spg62

分解产物

Ni KBr

计算时间

2015-08-23 09:18:49

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: agm003085693).

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 agm003085693
data_agm003085693
_cell_length_a     10.22221
_cell_length_b     3.62030
_cell_length_c     8.92723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.37420
_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
  Ni1 Ni 0.48497 0.25000 0.41007 1.00000
  Ni2 Ni 0.01503 0.75000 0.91007 1.00000
  Ni3 Ni 0.51503 0.75000 0.58993 1.00000
  Ni4 Ni 0.98497 0.25000 0.08993 1.00000
  K1 K 0.78013 0.25000 0.50767 1.00000
  K2 K 0.71987 0.75000 0.00767 1.00000
  K3 K 0.21987 0.75000 0.49233 1.00000
  K4 K 0.28013 0.25000 0.99233 1.00000
  Br1 Br 0.04096 0.25000 0.72944 1.00000
  Br2 Br 0.45904 0.75000 0.22944 1.00000
  Br3 Br 0.95904 0.75000 0.27056 1.00000
  Br4 Br 0.54096 0.25000 0.77056 1.00000
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