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LaDy(TmAu2)2

Alexandria ALEX

Alex-ID: agm004804635 · Space group: R-3m (#166)

Basic Information

Formula
LaDy(TmAu2)2
Alex-ID
agm004804635
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.81
ų
Cell a
5.0711
Å
Cell b
5.0711
Å
Cell c
9.0967
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy(TmAu2)2
La
1.00 · 12.5%
Dy
1.00 · 12.5%
Tm
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.8399
eV/atom
Corrected total energy
-38.3027
eV
Raw total energy
-38.3027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

DyAu LaAu TmAu

Computed at

2022-07-16 18:28:53.087895

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: agm004804635).

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 agm004804635
data_agm004804635
_cell_length_a     5.07113
_cell_length_b     5.07113
_cell_length_c     9.09668
_cell_angle_alpha  73.81526
_cell_angle_beta   73.81526
_cell_angle_gamma  60.00000
_cell_volume       191.81212
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.75264 0.75264 0.74208 1.00000
  Tm2 Tm 0.24736 0.24736 0.25792 1.00000
  Au1 Au 0.38438 0.38438 0.84686 1.00000
  Au2 Au 0.87204 0.87204 0.38388 1.00000
  Au3 Au 0.12796 0.12796 0.61612 1.00000
  Au4 Au 0.61562 0.61562 0.15314 1.00000
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