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Al2CrNiH8

Alexandria ALEX

Alex-ID: agm007483975 · Space group: C2/m (#12)

Basic Information

Formula
Al2CrNiH8
Alex-ID
agm007483975
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.81
ų
Cell a
4.4920
Å
Cell b
4.4920
Å
Cell c
5.4652
Å
α angle
91.05
°
β angle
91.05
°
γ angle
50.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrNiH8
Al
2.00 · 16.7%
Cr
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.1120
eV/atom
Corrected total energy
-47.4726
eV
Raw total energy
-47.4726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
1.4025
Total magnetisation
0.5617
μB

Additional Information

Prototype ID

ABC2D8_971_spg12

Decomposition

Al4Ni3 AlH9 CrH AlNi

Computed at

2024-02-08 06:44:13

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: agm007483975).

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 agm007483975
data_agm007483975
_cell_length_a     4.49197
_cell_length_b     4.49197
_cell_length_c     5.46520
_cell_angle_alpha  91.05355
_cell_angle_beta   91.05355
_cell_angle_gamma  50.28373
_cell_volume       84.80841
_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 0.28572 0.28572 0.17425 1.00000
  Al2 Al 0.71428 0.71428 0.82575 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94887 0.94887 0.46973 1.00000
  H2 H 0.70180 0.70180 0.50699 1.00000
  H3 H 0.05113 0.05113 0.53027 1.00000
  H4 H 0.29820 0.29820 0.49301 1.00000
  H5 H 0.21932 0.65757 0.78568 1.00000
  H6 H 0.78068 0.34243 0.21432 1.00000
  H7 H 0.65757 0.21932 0.78568 1.00000
  H8 H 0.34243 0.78068 0.21432 1.00000
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