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Li2Ho(MgAu)2

Alexandria ALEX

Alex-ID: agm019106985 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ho(MgAu)2
Alex-ID
agm019106985
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.56
ų
Cell a
7.7795
Å
Cell b
7.7795
Å
Cell c
7.7795
Å
α angle
35.18
°
β angle
35.18
°
γ angle
35.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho(MgAu)2
Li
2.00 · 28.6%
Ho
1.00 · 14.3%
Mg
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.5084
eV/atom
Corrected total energy
-21.7091
eV
Raw total energy
-21.7091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li3Au LiMg2Au HoMgAu

Computed at

2025-06-24 15:59:33

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: agm019106985).

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 agm019106985
data_agm019106985
_cell_length_a     7.77949
_cell_length_b     7.77949
_cell_length_c     7.77949
_cell_angle_alpha  35.17573
_cell_angle_beta   35.17573
_cell_angle_gamma  35.17573
_cell_volume       139.55744
_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
  Li1 Li 0.14777 0.14777 0.14777 1.00000
  Li2 Li 0.85223 0.85223 0.85223 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.57715 0.57715 0.57715 1.00000
  Mg2 Mg 0.42285 0.42285 0.42285 1.00000
  Au1 Au 0.73270 0.73270 0.73270 1.00000
  Au2 Au 0.26730 0.26730 0.26730 1.00000
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