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HfTi(H4Os)2

Alexandria ALEX

Alex-ID: agm007617657 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HfTi(H4Os)2
Alex-ID
agm007617657
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.56
ų
Cell a
4.1855
Å
Cell b
4.7895
Å
Cell c
5.8112
Å
α angle
98.55
°
β angle
108.10
°
γ angle
114.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi(H4Os)2
Hf
1.00 · 8.3%
Ti
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-0.1487
eV/atom
Corrected total energy
-68.0103
eV
Raw total energy
-68.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1238
eV
DOS at Fermi level
2.3923
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_1165_spg12

Decomposition

HfH4Os TiH2 Os H2

Computed at

2025-05-28 04:14:39

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: agm007617657).

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 agm007617657
data_agm007617657
_cell_length_a     4.18547
_cell_length_b     4.78949
_cell_length_c     5.81120
_cell_angle_alpha  98.54605
_cell_angle_beta   108.10461
_cell_angle_gamma  114.37432
_cell_volume       95.56058
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  H1 H 0.82737 0.52643 0.78119 1.00000
  H2 H 0.62027 0.21976 0.97686 1.00000
  H3 H 0.17263 0.47357 0.21881 1.00000
  H4 H 0.46076 0.13579 0.36472 1.00000
  H5 H 0.53924 0.86421 0.63528 1.00000
  H6 H 0.22170 0.37213 0.81084 1.00000
  H7 H 0.77830 0.62787 0.18916 1.00000
  H8 H 0.37973 0.78024 0.02314 1.00000
  Os1 Os 0.38287 0.16624 0.67091 1.00000
  Os2 Os 0.61713 0.83376 0.32909 1.00000
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