Navigation

HEAS Data Platform · Materials Science Database

HfAl2CrH8

Alexandria ALEX

Alex-ID: agm007489533 · Space group: P-1 (#2)

Basic Information

Formula
HfAl2CrH8
Alex-ID
agm007489533
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
89.35
ų
Cell a
4.0391
Å
Cell b
4.8902
Å
Cell c
5.1503
Å
α angle
74.68
°
β angle
71.10
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl2CrH8
Hf
1.00 · 8.3%
Al
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-0.0270
eV/atom
Corrected total energy
-53.3096
eV
Raw total energy
-53.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1993
eV
DOS at Fermi level
1.5836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1143_spg2

Decomposition

AlCrH AlH3 Hf4H15 CrH

Computed at

2024-02-09 02:21:09

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: agm007489533).

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 agm007489533
data_agm007489533
_cell_length_a     4.03908
_cell_length_b     4.89016
_cell_length_c     5.15034
_cell_angle_alpha  74.67613
_cell_angle_beta   71.09585
_cell_angle_gamma  70.56136
_cell_volume       89.34893
_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
  Al1 Al 0.14866 0.22722 0.39204 1.00000
  Al2 Al 0.85134 0.77278 0.60796 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.38096 0.15994 0.06937 1.00000
  H2 H 0.64384 0.81490 0.34033 1.00000
  H3 H 0.61904 0.84006 0.93063 1.00000
  H4 H 0.73287 0.39501 0.75370 1.00000
  H5 H 0.26713 0.60499 0.24630 1.00000
  H6 H 0.21370 0.60889 0.81540 1.00000
  H7 H 0.78630 0.39111 0.18460 1.00000
  H8 H 0.35616 0.18510 0.65967 1.00000
Get direct link