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La3Mg2Ir7

Alexandria ALEX

Alex-ID: agm024625476 · Space group: R-3m (#166)

Basic Information

Formula
La3Mg2Ir7
Alex-ID
agm024625476
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.24
ų
Cell a
9.1326
Å
Cell b
9.1326
Å
Cell c
9.1326
Å
α angle
35.47
°
β angle
35.47
°
γ angle
35.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg2Ir7
La
3.00 · 25.0%
Mg
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.5981
eV/atom
Corrected total energy
-87.1756
eV
Raw total energy
-87.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

LaIr2 Mg3Ir MgIr

Computed at

2025-05-17 00:11:58

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: agm024625476).

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 agm024625476
data_agm024625476
_cell_length_a     9.13258
_cell_length_b     9.13258
_cell_length_c     9.13258
_cell_angle_alpha  35.47413
_cell_angle_beta   35.47413
_cell_angle_gamma  35.47413
_cell_volume       229.23775
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.13976 0.13976 0.13976 1.00000
  La3 La 0.86024 0.86024 0.86024 1.00000
  Mg1 Mg 0.33576 0.33576 0.33576 1.00000
  Mg2 Mg 0.66424 0.66424 0.66424 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07772 0.58800 0.58800 1.00000
  Ir3 Ir 0.58800 0.58800 0.07772 1.00000
  Ir4 Ir 0.58800 0.07772 0.58800 1.00000
  Ir5 Ir 0.92228 0.41200 0.41200 1.00000
  Ir6 Ir 0.41200 0.92228 0.41200 1.00000
  Ir7 Ir 0.41200 0.41200 0.92228 1.00000
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