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Zr5Tl2ReH

Alexandria ALEX

Alex-ID: agm007052051 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Zr5Tl2ReH
Alex-ID
agm007052051
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
373.00
ų
晶胞参数 a
9.3384
Å
晶胞参数 b
9.3384
Å
晶胞参数 c
11.7187
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.59
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Tl2ReH
Zr
10.00 · 55.6%
Tl
4.00 · 22.2%
Re
2.00 · 11.1%
H
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-0.1253
eV/atom
校正后总能量
-128.5778
eV
原始总能量
-128.5778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
13.3198
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_337_spg36

分解产物

Zr21Re25 Zr3TlH Zr3Tl Tl

计算时间

2024-03-06 10:35:08.159397

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: agm007052051).

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 agm007052051
data_agm007052051
_cell_length_a     9.33835
_cell_length_b     9.33835
_cell_length_c     11.71873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.59279
_cell_volume       372.99802
_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 0.18415 0.81585 0.96682 1.00000
  Zr2 Zr 0.81736 0.18264 0.08096 1.00000
  Zr3 Zr 0.03510 0.96490 0.29943 1.00000
  Zr4 Zr 0.23004 0.76996 0.30451 1.00000
  Zr5 Zr 0.51364 0.48636 0.54207 1.00000
  Zr6 Zr 0.81585 0.18415 0.46682 1.00000
  Zr7 Zr 0.18264 0.81736 0.58096 1.00000
  Zr8 Zr 0.96490 0.03510 0.79943 1.00000
  Zr9 Zr 0.76996 0.23004 0.80451 1.00000
  Zr10 Zr 0.48636 0.51364 0.04207 1.00000
  Tl1 Tl 0.63624 0.36376 0.15347 1.00000
  Tl2 Tl 0.39730 0.60270 0.28779 1.00000
  Tl3 Tl 0.36376 0.63624 0.65347 1.00000
  Tl4 Tl 0.60270 0.39730 0.78779 1.00000
  Re1 Re 0.63432 0.36568 0.41302 1.00000
  Re2 Re 0.36568 0.63432 0.91302 1.00000
  H1 H 0.99986 0.00014 0.12797 1.00000
  H2 H 0.00014 0.99986 0.62797 1.00000
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