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Ho5ErTl3

Alexandria ALEX

Alex-ID: agm003566652 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ho5ErTl3
Alex-ID
agm003566652
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
503.94
ų
Cell a
6.6926
Å
Cell b
9.3265
Å
Cell c
9.3237
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ErTl3
Ho
10.00 · 55.6%
Er
2.00 · 11.1%
Tl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-73.6559
eV
Raw total energy
-73.6559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.2519
Total magnetisation
1.3182
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ho5(ErTl)4 Ho9Tl4 Ho3Er2Tl3

Computed at

2022-03-24 22:17:57.898784

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: agm003566652).

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 agm003566652
data_agm003566652
_cell_length_a     6.69255
_cell_length_b     9.32645
_cell_length_c     9.32366
_cell_angle_alpha  120.00992
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.94326
_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 0.00000 0.66667 0.33334 1.00000
  Ho2 Ho 0.50000 0.33333 0.66666 1.00000
  Ho3 Ho 0.00000 0.33333 0.66666 1.00000
  Ho4 Ho 0.50000 0.66667 0.33334 1.00000
  Ho5 Ho 0.75000 0.66658 0.66663 1.00000
  Ho6 Ho 0.75000 0.99995 0.33337 1.00000
  Ho7 Ho 0.75000 0.33330 0.00000 1.00000
  Ho8 Ho 0.25000 0.33342 0.33337 1.00000
  Ho9 Ho 0.25000 0.00005 0.66663 1.00000
  Ho10 Ho 0.25000 0.66670 1.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.33286 0.33295 1.00000
  Tl2 Tl 0.75000 0.99991 0.66705 1.00000
  Tl3 Tl 0.75000 0.66694 1.00000 1.00000
  Tl4 Tl 0.25000 0.66714 0.66705 1.00000
  Tl5 Tl 0.25000 0.00009 0.33295 1.00000
  Tl6 Tl 0.25000 0.33306 0.00000 1.00000
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