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AlCrH4

Alexandria ALEX

Alex-ID: agm006646565 · Space group: C2/c (#15)

Basic Information

Formula
AlCrH4
Alex-ID
agm006646565
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
88.42
ų
Cell a
4.8522
Å
Cell b
4.8522
Å
Cell c
5.0471
Å
α angle
76.18
°
β angle
76.18
°
γ angle
121.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrH4
Al
2.00 · 16.7%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-52.5043
eV
Raw total energy
-52.5043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.3683
Total magnetisation
0.3839
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

CrH AlH3

Computed at

2024-03-05 10:26:36.957776

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: agm006646565).

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 agm006646565
data_agm006646565
_cell_length_a     4.85220
_cell_length_b     4.85220
_cell_length_c     5.04712
_cell_angle_alpha  76.17752
_cell_angle_beta   76.17752
_cell_angle_gamma  121.47139
_cell_volume       88.42001
_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
  Al1 Al 0.36330 0.63670 0.25000 1.00000
  Al2 Al 0.63670 0.36330 0.75000 1.00000
  Cr1 Cr 0.29868 0.70132 0.75000 1.00000
  Cr2 Cr 0.70132 0.29868 0.25000 1.00000
  H1 H 0.97811 0.71872 0.95384 1.00000
  H2 H 0.75479 0.62247 0.32765 1.00000
  H3 H 0.28128 0.02189 0.54616 1.00000
  H4 H 0.37753 0.24521 0.17235 1.00000
  H5 H 0.62247 0.75479 0.82765 1.00000
  H6 H 0.71872 0.97811 0.45384 1.00000
  H7 H 0.24521 0.37753 0.67235 1.00000
  H8 H 0.02189 0.28128 0.04616 1.00000
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