导航

HEAS Data Platform · 材料科学计算数据库

Ti(NiH2)2

Alexandria ALEX

Alex-ID: agm006041272 · 空间群: P1 (#1)

基础信息

化学式
Ti(NiH2)2
Alex-ID
agm006041272
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
98.21
ų
晶胞参数 a
5.1893
Å
晶胞参数 b
5.0622
Å
晶胞参数 c
5.1891
Å
α 角
118.16
°
β 角
119.53
°
γ 角
91.77
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(NiH2)2
Ti
2.00 · 14.3%
Ni
4.00 · 28.6%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0889
eV/atom
形成能
-0.2331
eV/atom
校正后总能量
-68.1065
eV
原始总能量
-68.1065
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0491
eV
费米能级态密度
8.8501
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2059_spg1

分解产物

TiNiH3 NiH

计算时间

2023-07-11 12:00:00.751393

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: agm006041272).

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 agm006041272
data_agm006041272
_cell_length_a     5.18930
_cell_length_b     5.06222
_cell_length_c     5.18906
_cell_angle_alpha  118.15764
_cell_angle_beta   119.52888
_cell_angle_gamma  91.76945
_cell_volume       98.21008
_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 0.26274 0.75114 0.47038 1.00000
  Ti2 Ti 0.01066 0.99646 0.97488 1.00000
  Ni1 Ni 0.64339 0.86632 0.25752 1.00000
  Ni2 Ni 0.65748 0.38919 0.74518 1.00000
  Ni3 Ni 0.14023 0.36083 0.71674 1.00000
  Ni4 Ni 0.63303 0.33546 0.20616 1.00000
  H1 H 0.85704 0.52461 0.64906 1.00000
  H2 H 0.23429 0.08121 0.81461 1.00000
  H3 H 0.02203 0.35671 0.33712 1.00000
  H4 H 0.40026 0.03330 0.35824 1.00000
  H5 H 0.64207 0.09878 0.84159 1.00000
  H6 H 0.42011 0.56576 0.17853 1.00000
  H7 H 0.89400 0.76926 0.14250 1.00000
  H8 H 0.43269 0.62098 0.80750 1.00000
获取直接链接