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LiTmAu4

Alexandria ALEX

Alex-ID: agm005791535 · Space group: C2/m (#12)

Basic Information

Formula
LiTmAu4
Alex-ID
agm005791535
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.43
ų
Cell a
3.6858
Å
Cell b
5.1262
Å
Cell c
7.1310
Å
α angle
103.26
°
β angle
75.02
°
γ angle
68.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmAu4
Li
1.00 · 16.7%
Tm
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.6214
eV/atom
Corrected total energy
-23.2231
eV
Raw total energy
-23.2231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
1.8487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

TmAu3 LiAu

Computed at

2023-07-29 04:04:45.752024

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: agm005791535).

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 agm005791535
data_agm005791535
_cell_length_a     3.68584
_cell_length_b     5.12623
_cell_length_c     7.13100
_cell_angle_alpha  103.26003
_cell_angle_beta   75.02261
_cell_angle_gamma  68.93003
_cell_volume       113.42955
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.80736 0.53791 0.84736 1.00000
  Au2 Au 0.35444 0.98129 0.30984 1.00000
  Au3 Au 0.19264 0.46209 0.15264 1.00000
  Au4 Au 0.64556 0.01871 0.69016 1.00000
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