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Ho2Er2Tl2O

Alexandria ALEX

Alex-ID: agm024352122 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ho2Er2Tl2O
Alex-ID
agm024352122
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.83
ų
Cell a
8.7882
Å
Cell b
8.7882
Å
Cell c
8.7882
Å
α angle
149.65
°
β angle
149.65
°
γ angle
43.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er2Tl2O
Ho
2.00 · 28.6%
Er
2.00 · 28.6%
Tl
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.1621
eV/atom
Corrected total energy
-36.1082
eV
Raw total energy
-35.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1414
eV
DOS at Fermi level
1.5216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ho3Er2Tl3 Er2O3

Computed at

2025-05-26 00:22:32

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: agm024352122).

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 agm024352122
data_agm024352122
_cell_length_a     8.78824
_cell_length_b     8.78824
_cell_length_c     8.78824
_cell_angle_alpha  149.64863
_cell_angle_beta   149.64863
_cell_angle_gamma  43.45742
_cell_volume       172.83369
_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
  Ho1 Ho 0.17052 0.17052 0.00000 1.00000
  Ho2 Ho 0.82948 0.82948 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.36088 0.36088 0.00000 1.00000
  Tl2 Tl 0.63912 0.63912 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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