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Mn5AlGa2

Alexandria ALEX

Alex-ID: agm005963877 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn5AlGa2
Alex-ID
agm005963877
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.83
ų
Cell a
3.8309
Å
Cell b
3.8309
Å
Cell c
7.4484
Å
α angle
104.90
°
β angle
104.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5AlGa2
Mn
5.00 · 62.5%
Al
1.00 · 12.5%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0773
eV/atom
Corrected total energy
-56.2704
eV
Raw total energy
-56.2704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.9867
Total magnetisation
9.9502
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

MnGa2 Mn24Al5 Mn2Al

Computed at

2023-09-06 09:33:22

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: agm005963877).

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 agm005963877
data_agm005963877
_cell_length_a     3.83090
_cell_length_b     3.83091
_cell_length_c     7.44841
_cell_angle_alpha  104.90177
_cell_angle_beta   104.90177
_cell_angle_gamma  90.00000
_cell_volume       101.82625
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.87892 0.37892 0.75784 1.00000
  Mn3 Mn 0.37892 0.87892 0.75784 1.00000
  Mn4 Mn 0.12108 0.62108 0.24216 1.00000
  Mn5 Mn 0.62108 0.12108 0.24216 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.74918 0.74918 0.49836 1.00000
  Ga2 Ga 0.25082 0.25082 0.50164 1.00000
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