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Ti(CoH3)2

Alexandria ALEX

Alex-ID: agm007017129 · Space group: Imma (#74)

Basic Information

Formula
Ti(CoH3)2
Alex-ID
agm007017129
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
112.18
ų
Cell a
5.4153
Å
Cell b
5.4153
Å
Cell c
5.4153
Å
α angle
121.34
°
β angle
118.70
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(CoH3)2
Ti
2.00 · 11.1%
Co
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-83.8252
eV
Raw total energy
-83.8252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.5550
Total magnetisation
3.3113
μB

Additional Information

Prototype ID

AB2C6_92_spg15

Decomposition

TiCoH3 CoH H2

Computed at

2024-03-10 18:58:31.741287

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017129).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007017129
data_agm007017129
_cell_length_a     5.41527
_cell_length_b     5.41527
_cell_length_c     5.41527
_cell_angle_alpha  121.34472
_cell_angle_beta   118.70192
_cell_angle_gamma  89.97486
_cell_volume       112.17685
_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 0.89660 0.14660 0.75000 1.00000
  Ti2 Ti 0.10340 0.85340 0.25000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.38047 0.13047 0.25000 1.00000
  H2 H 0.84668 0.59668 0.25000 1.00000
  H3 H 0.37531 0.59496 0.23647 1.00000
  H4 H 0.85849 0.13884 0.26353 1.00000
  H5 H 0.85849 0.59496 0.71965 1.00000
  H6 H 0.37531 0.13884 0.78035 1.00000
  H7 H 0.61953 0.86953 0.75000 1.00000
  H8 H 0.15332 0.40332 0.75000 1.00000
  H9 H 0.62469 0.40504 0.76353 1.00000
  H10 H 0.14151 0.86116 0.73647 1.00000
  H11 H 0.14151 0.40504 0.28035 1.00000
  H12 H 0.62469 0.86116 0.21965 1.00000
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