Navigation

HEAS Data Platform · Materials Science Database

MgGaRh

Alexandria ALEX

Alex-ID: agm003598321 · Space group: Amm2 (#38)

Basic Information

Formula
MgGaRh
Alex-ID
agm003598321
Elements
3
Sites
3
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
51.81
ų
Cell a
3.0731
Å
Cell b
2.9589
Å
Cell c
5.8826
Å
α angle
104.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaRh
Mg
1.00 · 33.3%
Ga
1.00 · 33.3%
Rh
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-13.2633
eV
Raw total energy
-13.2633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
1.1957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2404_spg38

Decomposition

Mg2Ga3Rh2 MgGa3Rh4 Mg3(GaRh)2

Computed at

2022-03-07 14:04:47.513091

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: agm003598321).

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 agm003598321
data_agm003598321
_cell_length_a     3.07312
_cell_length_b     2.95891
_cell_length_c     5.88259
_cell_angle_alpha  104.41424
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       51.80709
_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 0.50000 0.05455 0.78442 1.00000
  Ga1 Ga 0.50000 0.32948 0.33861 1.00000
  Rh1 Rh 0.00000 0.70499 0.08683 1.00000
Get direct link