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Mg2Mn(GaIr)2

Alexandria ALEX

Alex-ID: agm023051658 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Mn(GaIr)2
Alex-ID
agm023051658
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.69
ų
Cell a
7.3645
Å
Cell b
7.3645
Å
Cell c
7.3645
Å
α angle
34.39
°
β angle
34.39
°
γ angle
34.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mn(GaIr)2
Mg
2.00 · 28.6%
Mn
1.00 · 14.3%
Ga
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4337
eV/atom
Corrected total energy
-39.1755
eV
Raw total energy
-39.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4740
Total magnetisation
3.6561
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Mg2Mn(GaIr)2

Computed at

2025-05-05 07:58:12

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: agm023051658).

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 agm023051658
data_agm023051658
_cell_length_a     7.36451
_cell_length_b     7.36451
_cell_length_c     7.36451
_cell_angle_alpha  34.39500
_cell_angle_beta   34.39500
_cell_angle_gamma  34.39500
_cell_volume       113.68829
_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
  Mg1 Mg 0.13302 0.13302 0.13302 1.00000
  Mg2 Mg 0.86698 0.86698 0.86698 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.60435 0.60435 0.60435 1.00000
  Ga2 Ga 0.39565 0.39565 0.39565 1.00000
  Ir1 Ir 0.73311 0.73311 0.73311 1.00000
  Ir2 Ir 0.26689 0.26689 0.26689 1.00000
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