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Lu3Ga2Ir7

Alexandria ALEX

Alex-ID: agm101124682 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Ga2Ir7
Alex-ID
agm101124682
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.84
ų
Cell a
8.7590
Å
Cell b
8.7590
Å
Cell c
8.7590
Å
α angle
36.11
°
β angle
36.11
°
γ angle
36.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Ga2Ir7
Lu
3.00 · 25.0%
Ga
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.7317
eV/atom
Corrected total energy
-90.4291
eV
Raw total energy
-90.4291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8446
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

LuGaIr LuIr2 Ga5Ir3

Computed at

2025-05-16 08:07:08

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: agm101124682).

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 agm101124682
data_agm101124682
_cell_length_a     8.75898
_cell_length_b     8.75898
_cell_length_c     8.75898
_cell_angle_alpha  36.11490
_cell_angle_beta   36.11490
_cell_angle_gamma  36.11490
_cell_volume       208.84447
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.85945 0.85945 0.85945 1.00000
  Lu3 Lu 0.14055 0.14055 0.14055 1.00000
  Ga1 Ga 0.66388 0.66388 0.66388 1.00000
  Ga2 Ga 0.33612 0.33612 0.33612 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.41285 0.41285 0.92569 1.00000
  Ir3 Ir 0.92569 0.41285 0.41285 1.00000
  Ir4 Ir 0.41285 0.92569 0.41285 1.00000
  Ir5 Ir 0.58715 0.58715 0.07431 1.00000
  Ir6 Ir 0.58715 0.07431 0.58715 1.00000
  Ir7 Ir 0.07431 0.58715 0.58715 1.00000
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