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Zr2TiNiH8

Alexandria ALEX

Alex-ID: agm097705487 · 空间群: P-1 (#2)

基础信息

化学式
Zr2TiNiH8
Alex-ID
agm097705487
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
95.30
ų
晶胞参数 a
3.2136
Å
晶胞参数 b
4.8983
Å
晶胞参数 c
6.0990
Å
α 角
90.14
°
β 角
84.58
°
γ 角
85.71
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2TiNiH8
Zr
2.00 · 16.7%
Ti
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1421
eV/atom
形成能
-0.3880
eV/atom
校正后总能量
-61.3492
eV
原始总能量
-61.3492
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0964
eV
费米能级态密度
2.8769
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_198_spg10

分解产物

ZrNiH3 Zr4H15 TiH2 ZrH2

计算时间

2025-04-29 18:42:49

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: agm097705487).

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 agm097705487
data_agm097705487
_cell_length_a     3.21364
_cell_length_b     4.89832
_cell_length_c     6.09899
_cell_angle_alpha  90.13561
_cell_angle_beta   84.57840
_cell_angle_gamma  85.70568
_cell_volume       95.30460
_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 0.29991 0.48168 0.75312 1.00000
  Zr2 Zr 0.70009 0.51832 0.24688 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12870 0.18984 0.21552 1.00000
  H2 H 0.87130 0.81016 0.78448 1.00000
  H3 H 0.21636 0.67705 0.05970 1.00000
  H4 H 0.78364 0.32295 0.94030 1.00000
  H5 H 0.16419 0.63331 0.43814 1.00000
  H6 H 0.83581 0.36669 0.56186 1.00000
  H7 H 0.42464 0.07568 0.67780 1.00000
  H8 H 0.57536 0.92432 0.32220 1.00000
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