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LiHo(ErTe2)2

Alexandria ALEX

Alex-ID: agm078498121 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiHo(ErTe2)2
Alex-ID
agm078498121
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.82
ų
Cell a
7.4689
Å
Cell b
7.4689
Å
Cell c
4.2837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo(ErTe2)2
Li
1.00 · 12.5%
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.2737
eV/atom
Corrected total energy
-38.3746
eV
Raw total energy
-38.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.0958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Ho2(ErTe2)3 Li2Te ErTe

Computed at

2025-01-09 17:32:09

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: agm078498121).

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 agm078498121
data_agm078498121
_cell_length_a     7.46891
_cell_length_b     7.46891
_cell_length_c     4.28374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.09664
_cell_volume       225.81583
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.74205 0.74205 0.50000 1.00000
  Te2 Te 0.25795 0.25795 0.50000 1.00000
  Te3 Te 0.25550 0.74450 0.00000 1.00000
  Te4 Te 0.74450 0.25550 0.00000 1.00000
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