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AlCr3SiMo3

Alexandria ALEX

Alex-ID: agm005238759 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
AlCr3SiMo3
Alex-ID
agm005238759
Elements
4
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
108.25
ų
Cell a
4.7659
Å
Cell b
4.7659
Å
Cell c
4.7659
Å
α angle
90.06
°
β angle
90.06
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr3SiMo3
Al
1.00 · 12.5%
Cr
3.00 · 37.5%
Si
1.00 · 12.5%
Mo
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.2252
eV/atom
Corrected total energy
-72.3334
eV
Raw total energy
-72.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4748
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC3D3_16_spg146

Decomposition

Cr3Si AlMo3

Computed at

2023-04-21 00:11:34.792777

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: agm005238759).

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 agm005238759
data_agm005238759
_cell_length_a     4.76592
_cell_length_b     4.76592
_cell_length_c     4.76592
_cell_angle_alpha  90.05656
_cell_angle_beta   90.05656
_cell_angle_gamma  90.05656
_cell_volume       108.25307
_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 0.50800 0.50800 0.50800 1.00000
  Cr1 Cr 0.49884 0.75194 0.00215 1.00000
  Cr2 Cr 0.75194 0.00215 0.49884 1.00000
  Cr3 Cr 0.00215 0.49884 0.75194 1.00000
  Si1 Si 0.99166 0.99166 0.99166 1.00000
  Mo1 Mo 0.49942 0.24688 0.00113 1.00000
  Mo2 Mo 0.24688 0.00113 0.49942 1.00000
  Mo3 Mo 0.00113 0.49942 0.24688 1.00000
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