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Mn3Ga

Alexandria ALEX

Alex-ID: agm010182371 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mn3Ga
Alex-ID
agm010182371
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
192.06
ų
Cell a
5.1518
Å
Cell b
5.1518
Å
Cell c
8.3560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ga
Mn
12.00 · 75.0%
Ga
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-121.4394
eV
Raw total energy
-121.4394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5225
Total magnetisation
17.7806
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

MnGa Mn

Computed at

2025-04-06 13:45:09

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: agm010182371).

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 agm010182371
data_agm010182371
_cell_length_a     5.15175
_cell_length_b     5.15175
_cell_length_c     8.35599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.06048
_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 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Mn6 Mn 0.00000 0.50000 0.50000 1.00000
  Mn7 Mn 0.82734 0.65468 0.25000 1.00000
  Mn8 Mn 0.17266 0.34532 0.75000 1.00000
  Mn9 Mn 0.34532 0.17266 0.25000 1.00000
  Mn10 Mn 0.82734 0.17266 0.25000 1.00000
  Mn11 Mn 0.17266 0.82734 0.75000 1.00000
  Mn12 Mn 0.65468 0.82734 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.33333 0.66667 0.25000 1.00000
  Ga4 Ga 0.66667 0.33333 0.75000 1.00000
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