Navigation

HEAS Data Platform · Materials Science Database

LaHo2(ErTl)2

Alexandria ALEX

Alex-ID: agm025495652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaHo2(ErTl)2
Alex-ID
agm025495652
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.66
ų
Cell a
8.7006
Å
Cell b
8.7006
Å
Cell c
8.7006
Å
α angle
36.60
°
β angle
36.60
°
γ angle
36.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo2(ErTl)2
La
1.00 · 14.3%
Ho
2.00 · 28.6%
Er
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-29.5170
eV
Raw total energy
-29.5170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_481_spg166

Decomposition

La2Ho3Tl4 Ho7Er2 HoEr5

Computed at

2025-06-24 03:34:44

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: agm025495652).

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 agm025495652
data_agm025495652
_cell_length_a     8.70058
_cell_length_b     8.70058
_cell_length_c     8.70058
_cell_angle_alpha  36.60223
_cell_angle_beta   36.60223
_cell_angle_gamma  36.60223
_cell_volume       209.66086
_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
  Ho1 Ho 0.57155 0.57155 0.57155 1.00000
  Ho2 Ho 0.42845 0.42845 0.42845 1.00000
  Er1 Er 0.15674 0.15674 0.15674 1.00000
  Er2 Er 0.84326 0.84326 0.84326 1.00000
  Tl1 Tl 0.71726 0.71726 0.71726 1.00000
  Tl2 Tl 0.28274 0.28274 0.28274 1.00000
Get direct link