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La2TbAu3

Alexandria ALEX

Alex-ID: agm005720105 · Space group: Pmmn (#59)

Basic Information

Formula
La2TbAu3
Alex-ID
agm005720105
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
309.97
ų
Cell a
3.6974
Å
Cell b
5.2342
Å
Cell c
16.0166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbAu3
La
4.00 · 33.3%
Tb
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.7961
eV/atom
Corrected total energy
-58.1920
eV
Raw total energy
-58.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
10.0303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

TbAu LaAu

Computed at

2023-08-19 03:23:12.895704

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: agm005720105).

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 agm005720105
data_agm005720105
_cell_length_a     3.69739
_cell_length_b     5.23421
_cell_length_c     16.01657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.96703
_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
  La1 La 0.99140 0.00000 0.66850 1.00000
  La2 La 0.99140 0.00000 0.33150 1.00000
  La3 La 0.00860 0.50000 0.16850 1.00000
  La4 La 0.00860 0.50000 0.83150 1.00000
  Tb1 Tb 0.99271 0.50000 0.50000 1.00000
  Tb2 Tb 0.00729 0.00000 0.00000 1.00000
  Au1 Au 0.49217 0.50000 0.65334 1.00000
  Au2 Au 0.49358 0.00000 0.50000 1.00000
  Au3 Au 0.49217 0.50000 0.34666 1.00000
  Au4 Au 0.50783 0.00000 0.15334 1.00000
  Au5 Au 0.50642 0.50000 0.00000 1.00000
  Au6 Au 0.50783 0.00000 0.84666 1.00000
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