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YHo5TlIn2

Alexandria ALEX

Alex-ID: agm005176116 · Space group: I4/mcm (#140)

Basic Information

Formula
YHo5TlIn2
Alex-ID
agm005176116
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
519.34
ų
Cell a
8.5276
Å
Cell b
8.5276
Å
Cell c
9.3468
Å
α angle
117.14
°
β angle
117.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo5TlIn2
Y
2.00 · 11.1%
Ho
10.00 · 55.6%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-74.9488
eV
Raw total energy
-74.9488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1976
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Y3Ho2Tl3 Ho2In Ho

Computed at

2023-01-19 18:09:15.206124

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: agm005176116).

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 agm005176116
data_agm005176116
_cell_length_a     8.52760
_cell_length_b     8.52760
_cell_length_c     9.34682
_cell_angle_alpha  117.14067
_cell_angle_beta   117.14067
_cell_angle_gamma  90.00000
_cell_volume       519.34026
_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
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92336 0.42336 0.26702 1.00000
  Ho2 Ho 0.65634 0.15634 0.73298 1.00000
  Ho3 Ho 0.07664 0.57664 0.73298 1.00000
  Ho4 Ho 0.15634 0.07664 0.73298 1.00000
  Ho5 Ho 0.57664 0.65634 0.73298 1.00000
  Ho6 Ho 0.84366 0.92336 0.26702 1.00000
  Ho7 Ho 0.42336 0.34366 0.26702 1.00000
  Ho8 Ho 0.34366 0.84366 0.26702 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  In1 In 0.11048 0.38952 0.00000 1.00000
  In2 In 0.61048 0.11048 0.00000 1.00000
  In3 In 0.38952 0.88952 1.00000 1.00000
  In4 In 0.88952 0.61048 0.00000 1.00000
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