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MnGa3Ag2

Alexandria ALEX

Alex-ID: agm034147404 · Space group: P4/mmm (#123)

Basic Information

Formula
MnGa3Ag2
Alex-ID
agm034147404
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
97.02
ų
Cell a
2.7859
Å
Cell b
2.7859
Å
Cell c
12.5012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa3Ag2
Mn
1.00 · 16.7%
Ga
3.00 · 50.0%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-23.9248
eV
Raw total energy
-23.9248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
2.1999
Total magnetisation
2.1974
μB

Additional Information

Prototype ID

AB2C3_4522_spg123

Decomposition

MnGa2 MnGa4 Ag

Computed at

2025-04-14 03:42:08

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: agm034147404).

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 agm034147404
data_agm034147404
_cell_length_a     2.78588
_cell_length_b     2.78588
_cell_length_c     12.50121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.02359
_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 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.63957 1.00000
  Ga3 Ga 0.00000 0.00000 0.36043 1.00000
  Ag1 Ag 0.50000 0.50000 0.81294 1.00000
  Ag2 Ag 0.50000 0.50000 0.18706 1.00000
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