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Al5CrH7

Alexandria ALEX

Alex-ID: agm007342033 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Al5CrH7
Alex-ID
agm007342033
Elements
3
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.11
ų
Cell a
2.9961
Å
Cell b
6.2194
Å
Cell c
14.6224
Å
α angle
111.36
°
β angle
95.65
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5CrH7
Al
10.00 · 38.5%
Cr
2.00 · 7.7%
H
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-100.6215
eV
Raw total energy
-100.6215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.0933
Total magnetisation
-0.1182
μB

Additional Information

Prototype ID

AB5C7_265_spg1

Decomposition

AlCrH Al3Cr AlH3

Computed at

2024-02-09 14:25:49

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: agm007342033).

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 agm007342033
data_agm007342033
_cell_length_a     2.99613
_cell_length_b     6.21940
_cell_length_c     14.62238
_cell_angle_alpha  111.35805
_cell_angle_beta   95.65013
_cell_angle_gamma  91.01974
_cell_volume       252.10634
_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 0.97293 0.16280 0.99570 1.00000
  Al2 Al 0.41173 0.44630 0.87650 1.00000
  Al3 Al 0.53684 0.53657 0.11035 1.00000
  Al4 Al 0.62257 0.95472 0.28132 1.00000
  Al5 Al 0.60388 0.02489 0.65535 1.00000
  Al6 Al 0.19512 0.99505 0.43904 1.00000
  Al7 Al 0.66559 0.42476 0.37386 1.00000
  Al8 Al 0.26625 0.54966 0.60205 1.00000
  Al9 Al 0.39957 0.82544 0.82256 1.00000
  Al10 Al 0.55621 0.19524 0.16971 1.00000
  Cr1 Cr 0.11499 0.60610 0.27239 1.00000
  Cr2 Cr 0.84383 0.47845 0.73750 1.00000
  H1 H 0.10094 0.32573 0.25398 1.00000
  H2 H 0.84610 0.71040 0.70775 1.00000
  H3 H 0.48684 0.64172 0.01592 1.00000
  H4 H 0.43593 0.23803 0.92156 1.00000
  H5 H 0.71728 0.96607 0.50437 1.00000
  H6 H 0.75069 0.55693 0.50689 1.00000
  H7 H 0.07641 0.72257 0.18267 1.00000
  H8 H 0.33700 0.32072 0.72798 1.00000
  H9 H 0.78104 0.33473 0.61741 1.00000
  H10 H 0.18050 0.65935 0.39531 1.00000
  H11 H 0.01552 0.04795 0.09581 1.00000
  H12 H 0.45159 0.95325 0.95347 1.00000
  H13 H 0.41666 0.02636 0.77303 1.00000
  H14 H 0.23620 0.28138 0.50750 1.00000
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