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Al2CrAgH8

Alexandria ALEX

Alex-ID: agm007202516 · Space group: P-1 (#2)

Basic Information

Formula
Al2CrAgH8
Alex-ID
agm007202516
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.23
ų
Cell a
4.3694
Å
Cell b
4.3635
Å
Cell c
7.9071
Å
α angle
74.15
°
β angle
123.00
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrAgH8
Al
2.00 · 16.7%
Cr
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-45.8497
eV
Raw total energy
-45.8497
eV

Electronic Structure

Indirect band gap
0.4056
eV
Direct band gap
0.8847
eV
DOS at Fermi level
-0.0546
Total magnetisation
1.0022
μB

Additional Information

Prototype ID

ABC2D8_7_spg1

Decomposition

AlH9 CrH Ag AlH3

Computed at

2025-05-27 06:29:33

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: agm007202516).

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 agm007202516
data_agm007202516
_cell_length_a     4.36937
_cell_length_b     4.36346
_cell_length_c     7.90706
_cell_angle_alpha  74.14814
_cell_angle_beta   122.99760
_cell_angle_gamma  120.24024
_cell_volume       109.22987
_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 0.45264 0.16870 0.62122 1.00000
  Al2 Al 0.54736 0.83130 0.37878 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.67950 0.20213 0.88389 1.00000
  H2 H 0.90059 0.60831 0.64409 1.00000
  H3 H 0.32050 0.79787 0.11611 1.00000
  H4 H 0.50757 0.25636 0.35501 1.00000
  H5 H 0.49243 0.74364 0.64499 1.00000
  H6 H 0.96228 0.84921 0.35482 1.00000
  H7 H 0.03772 0.15079 0.64518 1.00000
  H8 H 0.09941 0.39169 0.35591 1.00000
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