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MnGa

Alexandria ALEX

Alex-ID: agm005286460 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnGa
Alex-ID
agm005286460
Elements
2
Sites
26
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.78
ų
Cell a
7.7419
Å
Cell b
7.7419
Å
Cell c
7.7419
Å
α angle
109.20
°
β angle
109.20
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa
Mn
13.00 · 50.0%
Ga
13.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-161.2872
eV
Raw total energy
-161.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2425
Total magnetisation
27.0882
μB

Additional Information

Prototype ID

AB_293_spg166

Decomposition

MnGa

Computed at

2023-05-10 14:56:31.709484

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: agm005286460).

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 agm005286460
data_agm005286460
_cell_length_a     7.74189
_cell_length_b     7.74189
_cell_length_c     7.74189
_cell_angle_alpha  109.19763
_cell_angle_beta   109.19763
_cell_angle_gamma  109.19763
_cell_volume       360.77918
_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 0.18857 0.18857 0.83386 1.00000
  Mn2 Mn 0.59972 0.81921 0.81921 1.00000
  Mn3 Mn 0.81921 0.81921 0.59972 1.00000
  Mn4 Mn 0.16614 0.81143 0.81143 1.00000
  Mn5 Mn 0.40028 0.18079 0.18079 1.00000
  Mn6 Mn 0.18079 0.18079 0.40028 1.00000
  Mn7 Mn 0.18857 0.83386 0.18857 1.00000
  Mn8 Mn 0.81143 0.16614 0.81143 1.00000
  Mn9 Mn 0.83386 0.18857 0.18857 1.00000
  Mn10 Mn 0.81143 0.81143 0.16614 1.00000
  Mn11 Mn 0.81921 0.59972 0.81921 1.00000
  Mn12 Mn 0.18079 0.40028 0.18079 1.00000
  Mn13 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.18892 0.53941 0.53941 1.00000
  Ga2 Ga 0.88341 0.11659 0.50000 1.00000
  Ga3 Ga 0.50000 0.11659 0.88341 1.00000
  Ga4 Ga 0.11659 0.88341 0.50000 1.00000
  Ga5 Ga 0.53941 0.53941 0.18892 1.00000
  Ga6 Ga 0.81108 0.46059 0.46059 1.00000
  Ga7 Ga 0.88341 0.50000 0.11659 1.00000
  Ga8 Ga 0.53941 0.18892 0.53941 1.00000
  Ga9 Ga 0.11659 0.50000 0.88341 1.00000
  Ga10 Ga 0.46059 0.46059 0.81108 1.00000
  Ga11 Ga 0.46059 0.81108 0.46059 1.00000
  Ga12 Ga 0.00000 0.00000 0.00000 1.00000
  Ga13 Ga 0.50000 0.88341 0.11659 1.00000
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