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Mn4AlGa2

Alexandria ALEX

Alex-ID: agm005975331 · Space group: I-42d (#122)

Basic Information

Formula
Mn4AlGa2
Alex-ID
agm005975331
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
197.76
ų
Cell a
6.3571
Å
Cell b
6.3571
Å
Cell c
6.3571
Å
α angle
70.14
°
β angle
70.72
°
γ angle
109.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4AlGa2
Mn
8.00 · 57.1%
Al
2.00 · 14.3%
Ga
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2740
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-91.6720
eV
Raw total energy
-91.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0218
Total magnetisation
20.4015
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

MnGa2 Mn24Al5 Mn2Al

Computed at

2023-08-30 05:01:08

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: agm005975331).

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 agm005975331
data_agm005975331
_cell_length_a     6.35711
_cell_length_b     6.35711
_cell_length_c     6.35711
_cell_angle_alpha  70.14482
_cell_angle_beta   70.72043
_cell_angle_gamma  109.27957
_cell_volume       197.76197
_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 0.74839 0.02750 0.37642 1.00000
  Mn2 Mn 0.75161 0.52911 0.37481 1.00000
  Mn3 Mn 0.09608 0.22250 0.52911 1.00000
  Mn4 Mn 0.40392 0.37642 0.87519 1.00000
  Mn5 Mn 0.24839 0.87358 0.22250 1.00000
  Mn6 Mn 0.90392 0.37481 0.87358 1.00000
  Mn7 Mn 0.59608 0.72089 0.02750 1.00000
  Mn8 Mn 0.25161 0.87519 0.72089 1.00000
  Al1 Al 0.50000 0.25000 0.25000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.12239 0.49739 0.12500 1.00000
  Ga2 Ga 0.62239 0.12500 0.75261 1.00000
  Ga3 Ga 0.87761 0.75261 0.62500 1.00000
  Ga4 Ga 0.37761 0.62500 0.49739 1.00000
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