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TiCoH6Os

Alexandria ALEX

Alex-ID: agm007017166 · 空间群: Imma (#74)

基础信息

化学式
TiCoH6Os
Alex-ID
agm007017166
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
137.18
ų
晶胞参数 a
6.0289
Å
晶胞参数 b
6.0289
Å
晶胞参数 c
6.0289
Å
α 角
129.45
°
β 角
123.00
°
γ 角
79.63
°

组成

元素组成(原子分数)
组成信息
化学式
TiCoH6Os
Ti
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2059
eV/atom
形成能
-0.0062
eV/atom
校正后总能量
-91.4852
eV
原始总能量
-91.4852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
6.0036
总磁矩
3.6353
μB

其他信息

原型 ID

ABCD6_682_spg12

分解产物

TiCoH3 Os H2

计算时间

2024-01-28 05:20:22.581910

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: agm007017166).

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 agm007017166
data_agm007017166
_cell_length_a     6.02889
_cell_length_b     6.02889
_cell_length_c     6.02889
_cell_angle_alpha  129.44916
_cell_angle_beta   122.99606
_cell_angle_gamma  79.63172
_cell_volume       137.17706
_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 0.73581 0.48581 0.25000 1.00000
  Ti2 Ti 0.26419 0.51419 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  H1 H 0.63909 0.88909 0.75000 1.00000
  H2 H 0.08164 0.33164 0.75000 1.00000
  H3 H 0.10258 0.38489 0.24386 1.00000
  H4 H 0.64103 0.85872 0.25614 1.00000
  H5 H 0.10258 0.85872 0.71769 1.00000
  H6 H 0.64103 0.38489 0.78231 1.00000
  H7 H 0.36091 0.11091 0.25000 1.00000
  H8 H 0.91836 0.66836 0.25000 1.00000
  H9 H 0.89742 0.61511 0.75614 1.00000
  H10 H 0.35897 0.14128 0.74386 1.00000
  H11 H 0.89742 0.14128 0.28231 1.00000
  H12 H 0.35897 0.61511 0.21769 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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