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YAl4CrH8

Alexandria ALEX

Alex-ID: agm006864643 · Space group: R3m (#160)

Basic Information

Formula
YAl4CrH8
Alex-ID
agm006864643
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.15
ų
Cell a
5.8346
Å
Cell b
5.8346
Å
Cell c
5.8346
Å
α angle
57.13
°
β angle
57.13
°
γ angle
57.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl4CrH8
Y
1.00 · 7.1%
Al
4.00 · 28.6%
Cr
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3081
eV/atom
Formation energy
0.0129
eV/atom
Corrected total energy
-56.8056
eV
Raw total energy
-56.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4497
Total magnetisation
1.4775
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

AlCrH YH3 Al3Cr AlH3

Computed at

2024-10-22 01:52:04.512505

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: agm006864643).

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 agm006864643
data_agm006864643
_cell_length_a     5.83460
_cell_length_b     5.83460
_cell_length_c     5.83460
_cell_angle_alpha  57.12813
_cell_angle_beta   57.12813
_cell_angle_gamma  57.12813
_cell_volume       131.15431
_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
  Y1 Y 0.63871 0.63871 0.63871 1.00000
  Al1 Al 0.43554 0.43554 0.43554 1.00000
  Al2 Al 0.01608 0.48043 0.01608 1.00000
  Al3 Al 0.48043 0.01608 0.01608 1.00000
  Al4 Al 0.01608 0.01608 0.48043 1.00000
  Cr1 Cr 0.01300 0.01300 0.01300 1.00000
  H1 H 0.80830 0.16806 0.80830 1.00000
  H2 H 0.16806 0.80830 0.80830 1.00000
  H3 H 0.80830 0.80830 0.16806 1.00000
  H4 H 0.79107 0.79107 0.79107 1.00000
  H5 H 0.20067 0.67196 0.20067 1.00000
  H6 H 0.67196 0.20067 0.20067 1.00000
  H7 H 0.20067 0.20067 0.67196 1.00000
  H8 H 0.25112 0.25112 0.25112 1.00000
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