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TiZn2H8Pd

Alexandria ALEX

Alex-ID: agm007406903 · 空间群: C2/m (#12)

基础信息

化学式
TiZn2H8Pd
Alex-ID
agm007406903
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
110.42
ų
晶胞参数 a
5.4037
Å
晶胞参数 b
5.2114
Å
晶胞参数 c
5.2164
Å
α 角
115.89
°
β 角
117.15
°
γ 角
94.35
°

组成

元素组成(原子分数)
组成信息
化学式
TiZn2H8Pd
Ti
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2582
eV/atom
形成能
0.0071
eV/atom
校正后总能量
-41.4765
eV
原始总能量
-41.4765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
2.5681
总磁矩
0.3345
μB

其他信息

原型 ID

ABC2D8_363_spg12

分解产物

Zn2Pd TiH2 H2

计算时间

2024-08-14 10:01:30.252051

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: agm007406903).

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 agm007406903
data_agm007406903
_cell_length_a     5.40366
_cell_length_b     5.21138
_cell_length_c     5.21638
_cell_angle_alpha  115.89462
_cell_angle_beta   117.14653
_cell_angle_gamma  94.35461
_cell_volume       110.42377
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.46990 0.63975 0.82642 1.00000
  Zn2 Zn 0.53010 0.36025 0.17358 1.00000
  H1 H 0.86320 0.77394 0.09258 1.00000
  H2 H 0.28076 0.74044 0.54038 1.00000
  H3 H 0.13680 0.22606 0.90742 1.00000
  H4 H 0.26821 0.79140 0.01950 1.00000
  H5 H 0.73179 0.20860 0.98050 1.00000
  H6 H 0.26551 0.25040 0.47498 1.00000
  H7 H 0.73449 0.74960 0.52502 1.00000
  H8 H 0.71924 0.25956 0.45962 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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