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Ho2Er2Tl5

Alexandria ALEX

Alex-ID: agm003314744 · Space group: Cmce (#64)

Basic Information

Formula
Ho2Er2Tl5
Alex-ID
agm003314744
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
520.39
ų
Cell a
8.1441
Å
Cell b
8.0166
Å
Cell c
8.9217
Å
α angle
116.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er2Tl5
Ho
4.00 · 22.2%
Er
4.00 · 22.2%
Tl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-63.1065
eV
Raw total energy
-63.1065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ho2ErTl3 HoEr2Tl3 HoTl3

Computed at

2022-01-19 23:03:20.547710

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: agm003314744).

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 agm003314744
data_agm003314744
_cell_length_a     8.14415
_cell_length_b     8.01663
_cell_length_c     8.92172
_cell_angle_alpha  116.69725
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.38965
_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 0.65621 0.84789 0.00000 1.00000
  Ho2 Ho 0.34379 0.15211 1.00000 1.00000
  Ho3 Ho 0.15621 0.65211 1.00000 1.00000
  Ho4 Ho 0.84379 0.34789 0.00000 1.00000
  Er1 Er 0.00000 0.19877 0.39754 1.00000
  Er2 Er 0.50000 0.69877 0.39754 1.00000
  Er3 Er 0.00000 0.80123 0.60246 1.00000
  Er4 Er 0.50000 0.30123 0.60246 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.85290 0.78629 0.27514 1.00000
  Tl4 Tl 0.14710 0.48886 0.27514 1.00000
  Tl5 Tl 0.35290 0.98886 0.27514 1.00000
  Tl6 Tl 0.64710 0.28629 0.27514 1.00000
  Tl7 Tl 0.14710 0.21371 0.72486 1.00000
  Tl8 Tl 0.85290 0.51114 0.72486 1.00000
  Tl9 Tl 0.64710 0.01114 0.72486 1.00000
  Tl10 Tl 0.35290 0.71371 0.72486 1.00000
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