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MgReIr

Alexandria ALEX

Alex-ID: agm003100788 · Space group: Pnma (#62)

Basic Information

Formula
MgReIr
Alex-ID
agm003100788
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
211.24
ų
Cell a
6.8777
Å
Cell b
4.2535
Å
Cell c
7.2209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgReIr
Re
4.00 · 33.3%
Mg
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2844
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-91.7284
eV
Raw total energy
-91.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
6.5217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Re3Ir Mg3Ir MgIr

Computed at

2023-03-26 06:14:55.038849

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: agm003100788).

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 agm003100788
data_agm003100788
_cell_length_a     6.87769
_cell_length_b     4.25354
_cell_length_c     7.22089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.24355
_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 0.83722 0.25000 0.41573 1.00000
  Re2 Re 0.66278 0.75000 0.91573 1.00000
  Re3 Re 0.16278 0.75000 0.58427 1.00000
  Re4 Re 0.33722 0.25000 0.08427 1.00000
  Mg1 Mg 0.98913 0.25000 0.82373 1.00000
  Mg2 Mg 0.51087 0.75000 0.32373 1.00000
  Mg3 Mg 0.01087 0.75000 0.17627 1.00000
  Mg4 Mg 0.48913 0.25000 0.67627 1.00000
  Ir1 Ir 0.19517 0.25000 0.40004 1.00000
  Ir2 Ir 0.30483 0.75000 0.90004 1.00000
  Ir3 Ir 0.80483 0.75000 0.59996 1.00000
  Ir4 Ir 0.69517 0.25000 0.09996 1.00000
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