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Al2(GeMo)3

Alexandria ALEX

Alex-ID: agm005579656 · Space group: Cmcm (#63)

Basic Information

Formula
Al2(GeMo)3
Alex-ID
agm005579656
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.86
ų
Cell a
3.4480
Å
Cell b
4.7554
Å
Cell c
16.8744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(GeMo)3
Al
4.00 · 25.0%
Ge
6.00 · 37.5%
Mo
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3170
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-106.6890
eV
Raw total energy
-106.6890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
9.1211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_69_spg63

Decomposition

AlGeMo Ge2Mo AlMo3

Computed at

2023-06-05 10:45:41.612106

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: agm005579656).

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 agm005579656
data_agm005579656
_cell_length_a     3.44802
_cell_length_b     4.75544
_cell_length_c     16.87445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.25606
_cell_volume       257.86452
_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 0.76963 0.53928 0.84991 1.00000
  Al2 Al 0.23037 0.46072 0.34991 1.00000
  Al3 Al 0.76963 0.53928 0.65009 1.00000
  Al4 Al 0.23037 0.46072 0.15009 1.00000
  Ge1 Ge 0.64035 0.28069 0.46671 1.00000
  Ge2 Ge 0.35965 0.71931 0.96671 1.00000
  Ge3 Ge 0.64035 0.28069 0.03329 1.00000
  Ge4 Ge 0.35965 0.71931 0.53329 1.00000
  Ge5 Ge 0.61052 0.22103 0.25000 1.00000
  Ge6 Ge 0.38948 0.77897 0.75000 1.00000
  Mo1 Mo 0.93244 0.86488 0.41202 1.00000
  Mo2 Mo 0.06756 0.13512 0.91202 1.00000
  Mo3 Mo 0.93244 0.86488 0.08798 1.00000
  Mo4 Mo 0.06756 0.13512 0.58798 1.00000
  Mo5 Mo 0.90623 0.81244 0.25000 1.00000
  Mo6 Mo 0.09377 0.18756 0.75000 1.00000
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