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TiCo3H8

Alexandria ALEX

Alex-ID: agm007621622 · Space group: I4/mmm (#139)

Basic Information

Formula
TiCo3H8
Alex-ID
agm007621622
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.74
ų
Cell a
4.1274
Å
Cell b
4.1317
Å
Cell c
4.9731
Å
α angle
114.50
°
β angle
114.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCo3H8
Ti
1.00 · 8.3%
Co
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-56.8138
eV
Raw total energy
-56.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3580
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

TiCoH3 CoH H2

Computed at

2024-03-10 20:07:49.178784

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: agm007621622).

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 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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