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HfTi(MoH3)4

Alexandria ALEX

Alex-ID: agm073027822 · Space group: F-43m (#216)

Basic Information

Formula
HfTi(MoH3)4
Alex-ID
agm073027822
Elements
4
Sites
18
Space group
F-43m (#216)
Crystal system
cubic
Volume
159.36
ų
Cell a
6.0855
Å
Cell b
6.0855
Å
Cell c
6.0855
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi(MoH3)4
Hf
1.00 · 5.6%
Ti
1.00 · 5.6%
Mo
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.7516
eV/atom
Formation energy
0.5004
eV/atom
Corrected total energy
-91.0420
eV
Raw total energy
-91.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8055
Total magnetisation
1.1899
μB

Additional Information

Prototype ID

ABC4D12_136_spg216

Decomposition

TiMoH4 Mo2H3 Hf4H15 MoH

Computed at

2024-10-28 20:58:19

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: agm073027822).

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 agm073027822
data_agm073027822
_cell_length_a     6.08554
_cell_length_b     6.08554
_cell_length_c     6.08554
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       159.36081
_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
  Hf1 Hf 0.25000 0.25000 0.25000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.63046 0.63046 0.63046 1.00000
  Mo2 Mo 0.10862 0.63046 0.63046 1.00000
  Mo3 Mo 0.63046 0.63046 0.10862 1.00000
  Mo4 Mo 0.63046 0.10862 0.63046 1.00000
  H1 H 0.45346 0.17590 0.91718 1.00000
  H2 H 0.45346 0.91718 0.45346 1.00000
  H3 H 0.17590 0.45346 0.45346 1.00000
  H4 H 0.91718 0.45346 0.17590 1.00000
  H5 H 0.45346 0.91718 0.17590 1.00000
  H6 H 0.17590 0.45346 0.91718 1.00000
  H7 H 0.91718 0.45346 0.45346 1.00000
  H8 H 0.45346 0.17590 0.45346 1.00000
  H9 H 0.45346 0.45346 0.91718 1.00000
  H10 H 0.17590 0.91718 0.45346 1.00000
  H11 H 0.91718 0.17590 0.45346 1.00000
  H12 H 0.45346 0.45346 0.17590 1.00000
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