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Mn3AlAs

Alexandria ALEX

Alex-ID: agm002393049 · Space group: Pm-3m (#221)

Basic Information

Formula
Mn3AlAs
Alex-ID
agm002393049
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
97.30
ų
Cell a
4.5995
Å
Cell b
4.5995
Å
Cell c
4.5995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AlAs
As
1.00 · 20.0%
Mn
3.00 · 60.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7978
eV/atom
Formation energy
0.5444
eV/atom
Corrected total energy
-33.1815
eV
Raw total energy
-33.1815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4839
Total magnetisation
-10.6999
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Mn2Al MnAs

Computed at

2015-12-16 03:43:51

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: agm002393049).

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 agm002393049
data_agm002393049
_cell_length_a     4.59948
_cell_length_b     4.59948
_cell_length_c     4.59948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.30313
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
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