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ZrTl(ZnH3)2

Alexandria ALEX

Alex-ID: agm007691772 · 空间群: P1 (#1)

基础信息

化学式
ZrTl(ZnH3)2
Alex-ID
agm007691772
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
108.17
ų
晶胞参数 a
3.7662
Å
晶胞参数 b
3.6774
Å
晶胞参数 c
9.8580
Å
α 角
90.52
°
β 角
96.68
°
γ 角
126.72
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTl(ZnH3)2
Zr
1.00 · 10.0%
Tl
1.00 · 10.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2068
eV/atom
形成能
-0.0176
eV/atom
校正后总能量
-33.0856
eV
原始总能量
-33.0856
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
0.6317
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1189_spg160

分解产物

TlH3 ZrH2 Zn ZnH2

计算时间

2025-04-29 18:07:27

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: agm007691772).

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 agm007691772
data_agm007691772
_cell_length_a     3.76624
_cell_length_b     3.67737
_cell_length_c     9.85797
_cell_angle_alpha  90.52082
_cell_angle_beta   96.68290
_cell_angle_gamma  126.71589
_cell_volume       108.16947
_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 0.91793 0.85337 0.99929 1.00000
  Tl1 Tl 0.18283 0.64091 0.49938 1.00000
  Zn1 Zn 0.55501 0.02100 0.26268 1.00000
  Zn2 Zn 0.26513 0.18845 0.72018 1.00000
  H1 H 0.91080 0.92657 0.20648 1.00000
  H2 H 0.47624 0.27638 0.12277 1.00000
  H3 H 0.83445 0.66223 0.78863 1.00000
  H4 H 0.50975 0.06581 0.93599 1.00000
  H5 H 0.19228 0.35730 0.88316 1.00000
  H6 H 0.15558 0.50798 0.08144 1.00000
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