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Lu3Ga2Mo7

Alexandria ALEX

Alex-ID: agm101643296 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Ga2Mo7
Alex-ID
agm101643296
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.37
ų
Cell a
9.3374
Å
Cell b
9.3374
Å
Cell c
9.3374
Å
α angle
33.87
°
β angle
33.87
°
γ angle
33.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Ga2Mo7
Lu
3.00 · 25.0%
Ga
2.00 · 16.7%
Mo
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-96.0904
eV
Raw total energy
-96.0903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Lu5Ga3 LuGa Mo

Computed at

2025-05-16 07:43:47

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: agm101643296).

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 agm101643296
data_agm101643296
_cell_length_a     9.33741
_cell_length_b     9.33741
_cell_length_c     9.33741
_cell_angle_alpha  33.87243
_cell_angle_beta   33.87243
_cell_angle_gamma  33.87243
_cell_volume       225.37071
_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 0.85784 0.85784 0.85784 1.00000
  Lu3 Lu 0.14216 0.14216 0.14216 1.00000
  Ga1 Ga 0.66600 0.66600 0.66600 1.00000
  Ga2 Ga 0.33400 0.33400 0.33400 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.41333 0.41333 0.92415 1.00000
  Mo3 Mo 0.92415 0.41333 0.41333 1.00000
  Mo4 Mo 0.41333 0.92415 0.41333 1.00000
  Mo5 Mo 0.58667 0.58667 0.07585 1.00000
  Mo6 Mo 0.58667 0.07585 0.58667 1.00000
  Mo7 Mo 0.07585 0.58667 0.58667 1.00000
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