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ZrHIBr

Alexandria ALEX

Alex-ID: agm005189488 · 空间群: P3m1 (#156)

基础信息

化学式
ZrHIBr
Alex-ID
agm005189488
元素数
4
位点数
4
空间群
P3m1 (#156)
晶系
trigonal
体积
98.93
ų
晶胞参数 a
3.7092
Å
晶胞参数 b
3.7092
Å
晶胞参数 c
8.3029
Å
α 角
90.01
°
β 角
90.01
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrHIBr
Zr
1.00 · 25.0%
H
1.00 · 25.0%
I
1.00 · 25.0%
Br
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2446
eV/atom
形成能
-0.7118
eV/atom
校正后总能量
-17.8579
eV
原始总能量
-17.8579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
0.6596
总磁矩
0.9820
μB

其他信息

原型 ID

ABCD_255_spg156

分解产物

ZrI4 ZrH2 ZrBr4

计算时间

2022-08-07 13:38:48.416577

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: agm005189488).

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 agm005189488
data_agm005189488
_cell_length_a     3.70917
_cell_length_b     3.70917
_cell_length_c     8.30290
_cell_angle_alpha  90.01359
_cell_angle_beta   90.01379
_cell_angle_gamma  60.00146
_cell_volume       98.92851
_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
  Zr1 Zr 0.86809 0.86809 0.72252 1.00000
  H1 H 0.53474 0.53474 0.68563 1.00000
  I1 I 0.86801 0.86801 0.39606 1.00000
  Br1 Br 0.20151 0.20151 0.94474 1.00000
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