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HfCrH6

Alexandria ALEX

Alex-ID: agm079430076 · Space group: Cm (#8)

Basic Information

Formula
HfCrH6
Alex-ID
agm079430076
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
54.24
ų
Cell a
4.6980
Å
Cell b
5.6106
Å
Cell c
3.0562
Å
α angle
57.09
°
β angle
71.48
°
γ angle
53.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrH6
Hf
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-40.4725
eV
Raw total energy
-40.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0883
eV
DOS at Fermi level
1.1655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_7_spg12

Decomposition

Hf4H15 CrH H2

Computed at

2025-06-25 19:06:14

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: agm079430076).

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 agm079430076
data_agm079430076
_cell_length_a     4.69805
_cell_length_b     5.61064
_cell_length_c     3.05624
_cell_angle_alpha  57.08914
_cell_angle_beta   71.47741
_cell_angle_gamma  53.32228
_cell_volume       54.23787
_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 0.81291 0.81781 0.32238 1.00000
  Cr1 Cr 0.53670 0.42809 0.35148 1.00000
  H1 H 0.38413 0.17192 0.68124 1.00000
  H2 H 0.83394 0.54076 0.08945 1.00000
  H3 H 0.75547 0.36343 0.80694 1.00000
  H4 H 0.91420 0.05211 0.53986 1.00000
  H5 H 0.25718 0.53589 0.87784 1.00000
  H6 H 0.25546 0.83999 0.08080 1.00000
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