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Al2TlZnH8

Alexandria ALEX

Alex-ID: agm007604652 · 空间群: P1 (#1)

基础信息

化学式
Al2TlZnH8
Alex-ID
agm007604652
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
167.64
ų
晶胞参数 a
4.2173
Å
晶胞参数 b
6.6179
Å
晶胞参数 c
6.2093
Å
α 角
93.41
°
β 角
81.45
°
γ 角
79.18
°

组成

元素组成(原子分数)
组成信息
化学式
Al2TlZnH8
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1820
eV/atom
形成能
0.0901
eV/atom
校正后总能量
-35.9729
eV
原始总能量
-35.9729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.3983
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2009_spg1

分解产物

TlH3 AlH3 Zn Tl

计算时间

2024-02-09 00:46:47

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: agm007604652).

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 agm007604652
data_agm007604652
_cell_length_a     4.21731
_cell_length_b     6.61787
_cell_length_c     6.20926
_cell_angle_alpha  93.40590
_cell_angle_beta   81.44731
_cell_angle_gamma  79.18014
_cell_volume       167.64244
_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
  Al1 Al 0.50623 0.70642 0.09681 1.00000
  Al2 Al 0.51017 0.32077 0.94220 1.00000
  Tl1 Tl 0.88867 0.36830 0.43221 1.00000
  Zn1 Zn 0.00931 0.02576 0.99738 1.00000
  H1 H 0.44663 0.70635 0.36155 1.00000
  H2 H 0.33555 0.82653 0.89300 1.00000
  H3 H 0.37971 0.35160 0.70890 1.00000
  H4 H 0.23482 0.52855 0.09021 1.00000
  H5 H 0.77360 0.50517 0.93830 1.00000
  H6 H 0.78281 0.87069 0.11775 1.00000
  H7 H 0.28309 0.16184 0.09187 1.00000
  H8 H 0.85525 0.12144 0.78702 1.00000
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