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Mg8IrRh2

Alexandria ALEX

Alex-ID: agm003532115 · Space group: C2/m (#12)

Basic Information

Formula
Mg8IrRh2
Alex-ID
agm003532115
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.33
ų
Cell a
4.4782
Å
Cell b
6.9584
Å
Cell c
7.3685
Å
α angle
116.47
°
β angle
107.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8IrRh2
Mg
8.00 · 72.7%
Ir
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-40.0374
eV
Raw total energy
-40.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Mg5Rh2 Mg3Ir

Computed at

2022-03-15 21:25:19.546993

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: agm003532115).

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 agm003532115
data_agm003532115
_cell_length_a     4.47824
_cell_length_b     6.95841
_cell_length_c     7.36846
_cell_angle_alpha  116.47066
_cell_angle_beta   107.69074
_cell_angle_gamma  90.00000
_cell_volume       193.33445
_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 0.37792 0.55996 0.75585 1.00000
  Mg2 Mg 0.67010 0.90568 0.34019 1.00000
  Mg3 Mg 0.85078 0.80089 0.70156 1.00000
  Mg4 Mg 0.97016 0.27448 0.94033 1.00000
  Mg5 Mg 0.14922 0.19911 0.29844 1.00000
  Mg6 Mg 0.32990 0.09432 0.65981 1.00000
  Mg7 Mg 0.62208 0.44004 0.24415 1.00000
  Mg8 Mg 0.02984 0.72552 0.05968 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.79268 0.34173 0.58536 1.00000
  Rh2 Rh 0.20732 0.65827 0.41464 1.00000
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