Navigation

HEAS Data Platform · Materials Science Database

MgReIr

Alexandria ALEX

Alex-ID: agm003100769 · Space group: P2_1/m (#11)

Basic Information

Formula
MgReIr
Alex-ID
agm003100769
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
94.40
ų
Cell a
4.5198
Å
Cell b
7.5607
Å
Cell c
2.8179
Å
α angle
90.01
°
β angle
89.99
°
γ angle
101.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgReIr
Re
2.00 · 33.3%
Mg
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.1055
eV/atom
Corrected total energy
-46.4406
eV
Raw total energy
-46.4406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.1345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_685_spg6

Decomposition

Re3Ir Mg3Ir MgIr

Computed at

2023-03-26 06:09:10.897112

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: agm003100769).

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 agm003100769
data_agm003100769
_cell_length_a     4.51981
_cell_length_b     7.56074
_cell_length_c     2.81793
_cell_angle_alpha  90.00716
_cell_angle_beta   89.99429
_cell_angle_gamma  101.39795
_cell_volume       94.39822
_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
  Re1 Re 0.35061 0.49047 0.62918 1.00000
  Re2 Re 0.88212 0.59318 0.12896 1.00000
  Mg1 Mg 0.77016 0.22771 0.62964 1.00000
  Mg2 Mg 0.46253 0.85558 0.12997 1.00000
  Ir1 Ir 0.26219 0.19229 0.12915 1.00000
  Ir2 Ir 0.97063 0.89141 0.62933 1.00000
Get direct link