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Y3(HoTl2)2

Alexandria ALEX

Alex-ID: agm005691035 · Space group: C2/m (#12)

Basic Information

Formula
Y3(HoTl2)2
Alex-ID
agm005691035
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.77
ų
Cell a
4.8414
Å
Cell b
6.6629
Å
Cell c
9.5206
Å
α angle
117.59
°
β angle
104.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(HoTl2)2
Y
3.00 · 33.3%
Ho
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-40.6789
eV
Raw total energy
-40.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Y5Tl4 Ho5Tl4

Computed at

2023-06-30 22:14:36.388629

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: agm005691035).

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 agm005691035
data_agm005691035
_cell_length_a     4.84136
_cell_length_b     6.66288
_cell_length_c     9.52064
_cell_angle_alpha  117.58510
_cell_angle_beta   104.72413
_cell_angle_gamma  90.00120
_cell_volume       260.76681
_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 0.10982 0.63731 0.21967 1.00000
  Y2 Y 0.89018 0.36269 0.78033 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.67152 0.27584 0.34280 1.00000
  Ho2 Ho 0.32848 0.72416 0.65720 1.00000
  Tl1 Tl 0.50996 0.73692 0.02006 1.00000
  Tl2 Tl 0.25304 0.17046 0.50607 1.00000
  Tl3 Tl 0.49004 0.26308 0.97994 1.00000
  Tl4 Tl 0.74696 0.82954 0.49393 1.00000
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