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LuMgAu

Alexandria ALEX

Alex-ID: agm092575473 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LuMgAu
Alex-ID
agm092575473
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
130.53
ų
Cell a
5.0178
Å
Cell b
5.0178
Å
Cell c
5.9863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuMgAu
Lu
2.00 · 33.3%
Mg
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6353
eV/atom
Corrected total energy
-22.5979
eV
Raw total energy
-22.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_530_spg2

Decomposition

LuMgAu

Computed at

2025-04-16 02:27:17

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: agm092575473).

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 agm092575473
data_agm092575473
_cell_length_a     5.01783
_cell_length_b     5.01783
_cell_length_c     5.98626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       130.53250
_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 0.33333 0.66667 0.75000 1.00000
  Lu2 Lu 0.66667 0.33333 0.25000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.25000 1.00000
  Au2 Au 0.66667 0.33333 0.75000 1.00000
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