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TiCo3H8

Alexandria ALEX

Alex-ID: agm007621622 · 空间群: I4/mmm (#139)

基础信息

化学式
TiCo3H8
Alex-ID
agm007621622
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
68.74
ų
晶胞参数 a
4.1274
Å
晶胞参数 b
4.1317
Å
晶胞参数 c
4.9731
Å
α 角
114.50
°
β 角
114.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiCo3H8
Ti
1.00 · 8.3%
Co
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-0.1358
eV/atom
校正后总能量
-56.8138
eV
原始总能量
-56.8138
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.3580
总磁矩
0.0012
μB

其他信息

原型 ID

AB3C8_9_spg139

分解产物

TiCoH3 CoH H2

计算时间

2024-03-10 20:07:49.178784

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: agm007621622).

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 agm007621622
data_agm007621622
_cell_length_a     4.12744
_cell_length_b     4.13167
_cell_length_c     4.97311
_cell_angle_alpha  114.50465
_cell_angle_beta   114.43199
_cell_angle_gamma  89.99577
_cell_volume       68.73676
_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 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.25017 0.25017 0.50044 1.00000
  Co3 Co 0.74983 0.74983 0.49956 1.00000
  H1 H 0.40531 0.36634 0.27087 1.00000
  H2 H 0.13453 0.63427 0.72899 1.00000
  H3 H 0.59469 0.63366 0.72913 1.00000
  H4 H 0.59505 0.09550 0.72914 1.00000
  H5 H 0.40495 0.90450 0.27086 1.00000
  H6 H 0.86584 0.90527 0.27105 1.00000
  H7 H 0.13416 0.09473 0.72895 1.00000
  H8 H 0.86547 0.36573 0.27101 1.00000
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