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AlCu2MoH8

Alexandria ALEX

Alex-ID: agm007757319 · Space group: C2/m (#12)

Basic Information

Formula
AlCu2MoH8
Alex-ID
agm007757319
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.59
ų
Cell a
2.9304
Å
Cell b
4.6952
Å
Cell c
9.5000
Å
α angle
125.58
°
β angle
71.92
°
γ angle
108.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu2MoH8
Al
1.00 · 8.3%
Cu
2.00 · 16.7%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
0.1177
eV/atom
Corrected total energy
-47.4021
eV
Raw total energy
-47.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1941_spg12

Decomposition

AlCu3 AlH9 CuH4 AlMo3

Computed at

2024-02-10 17:19:33

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: agm007757319).

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 agm007757319
data_agm007757319
_cell_length_a     2.93037
_cell_length_b     4.69515
_cell_length_c     9.50004
_cell_angle_alpha  125.58150
_cell_angle_beta   71.92013
_cell_angle_gamma  108.14997
_cell_volume       99.59379
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.65668 0.57141 0.12702 1.00000
  Cu2 Cu 0.34332 0.42859 0.87298 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  H1 H 0.86202 0.87859 0.57671 1.00000
  H2 H 0.66390 0.46170 0.56537 1.00000
  H3 H 0.13798 0.12141 0.42329 1.00000
  H4 H 0.42925 0.51514 0.32861 1.00000
  H5 H 0.57075 0.48486 0.67139 1.00000
  H6 H 0.71033 0.00784 0.29491 1.00000
  H7 H 0.28967 0.99216 0.70509 1.00000
  H8 H 0.33610 0.53830 0.43463 1.00000
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