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TiZn(H3Ru)2

Alexandria ALEX

Alex-ID: agm007665222 · 空间群: C2/m (#12)

基础信息

化学式
TiZn(H3Ru)2
Alex-ID
agm007665222
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
90.22
ų
晶胞参数 a
4.7854
Å
晶胞参数 b
4.7854
Å
晶胞参数 c
4.4399
Å
α 角
85.76
°
β 角
85.76
°
γ 角
62.96
°

组成

元素组成(原子分数)
组成信息
化学式
TiZn(H3Ru)2
Ti
1.00 · 10.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
-0.0888
eV/atom
校正后总能量
-48.0513
eV
原始总能量
-48.0513
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
3.2900
总磁矩
0.3389
μB

其他信息

原型 ID

ABC2D6_236_spg2

分解产物

TiH4Ru3 Zn2H6Ru TiH2

计算时间

2024-03-16 00:33:43.794067

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: agm007665222).

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 agm007665222
data_agm007665222
_cell_length_a     4.78542
_cell_length_b     4.78542
_cell_length_c     4.43986
_cell_angle_alpha  85.75542
_cell_angle_beta   85.75542
_cell_angle_gamma  62.96489
_cell_volume       90.22192
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49785 0.87768 0.28621 1.00000
  H2 H 0.87768 0.49785 0.28621 1.00000
  H3 H 0.66554 0.66554 0.81411 1.00000
  H4 H 0.50215 0.12232 0.71379 1.00000
  H5 H 0.12232 0.50215 0.71379 1.00000
  H6 H 0.33446 0.33446 0.18589 1.00000
  Ru1 Ru 0.17512 0.17512 0.44777 1.00000
  Ru2 Ru 0.82488 0.82488 0.55223 1.00000
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