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LiTbAu4

Alexandria ALEX

Alex-ID: agm005791576 · Space group: Cmmm (#65)

Basic Information

Formula
LiTbAu4
Alex-ID
agm005791576
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
118.41
ų
Cell a
5.1249
Å
Cell b
5.1838
Å
Cell c
5.1560
Å
α angle
59.82
°
β angle
89.95
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbAu4
Li
1.00 · 16.7%
Tb
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.5830
eV/atom
Corrected total energy
-23.1534
eV
Raw total energy
-23.1534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.7049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1111_spg65

Decomposition

TbAu3 LiAu

Computed at

2023-07-29 03:43:43.798110

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: agm005791576).

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 agm005791576
data_agm005791576
_cell_length_a     5.12494
_cell_length_b     5.18379
_cell_length_c     5.15601
_cell_angle_alpha  59.82105
_cell_angle_beta   89.95187
_cell_angle_gamma  89.91074
_cell_volume       118.41154
_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 0.00111 0.50171 0.49574 1.00000
  Tb1 Tb 0.50135 0.00196 0.49534 1.00000
  Au1 Au 0.50128 0.66404 0.17119 1.00000
  Au2 Au 0.50136 0.33988 0.81950 1.00000
  Au3 Au 0.00138 0.17269 0.15359 1.00000
  Au4 Au 0.00133 0.83089 0.83719 1.00000
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