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Al4MoH8

Alexandria ALEX

Alex-ID: agm007341884 · Space group: P1 (#1)

Basic Information

Formula
Al4MoH8
Alex-ID
agm007341884
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.16
ų
Cell a
4.6545
Å
Cell b
4.8473
Å
Cell c
6.8317
Å
α angle
106.66
°
β angle
109.34
°
γ angle
93.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4MoH8
Al
4.00 · 30.8%
Mo
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.1029
eV/atom
Corrected total energy
-53.0695
eV
Raw total energy
-53.0695
eV

Electronic Structure

Indirect band gap
1.5971
eV
Direct band gap
1.6722
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_494_spg1

Decomposition

Al8Mo3 AlH9 AlH3

Computed at

2024-02-09 10:00:09

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: agm007341884).

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 agm007341884
data_agm007341884
_cell_length_a     4.65449
_cell_length_b     4.84728
_cell_length_c     6.83172
_cell_angle_alpha  106.66373
_cell_angle_beta   109.33852
_cell_angle_gamma  93.65821
_cell_volume       137.16475
_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 0.83021 0.00276 0.98045 1.00000
  Al2 Al 0.63471 0.57873 0.25061 1.00000
  Al3 Al 0.60469 0.35763 0.60275 1.00000
  Al4 Al 0.03438 0.07806 0.40617 1.00000
  Mo1 Mo 0.44267 0.05184 0.19240 1.00000
  H1 H 0.25506 0.32040 0.66584 1.00000
  H2 H 0.02487 0.74912 0.46518 1.00000
  H3 H 0.79603 0.24147 0.81096 1.00000
  H4 H 0.69800 0.72510 0.71591 1.00000
  H5 H 0.43189 0.87972 0.38739 1.00000
  H6 H 0.13235 0.75486 0.02045 1.00000
  H7 H 0.41677 0.97760 0.91524 1.00000
  H8 H 0.19836 0.28271 0.08665 1.00000
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