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Y3(Ho2Tl)2

Alexandria ALEX

Alex-ID: agm003341663 · Space group: C2/m (#12)

Basic Information

Formula
Y3(Ho2Tl)2
Alex-ID
agm003341663
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.46
ų
Cell a
3.6079
Å
Cell b
8.8407
Å
Cell c
8.8605
Å
α angle
92.34
°
β angle
101.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Ho2Tl)2
Y
3.00 · 33.3%
Ho
4.00 · 44.4%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.0989
eV/atom
Corrected total energy
-43.3255
eV
Raw total energy
-43.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_665_spg12

Decomposition

Y3Ho2Tl3 Y5Tl3 Ho

Computed at

2022-01-30 07:56:20.382374

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: agm003341663).

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 agm003341663
data_agm003341663
_cell_length_a     3.60786
_cell_length_b     8.84073
_cell_length_c     8.86051
_cell_angle_alpha  92.33722
_cell_angle_beta   101.74710
_cell_angle_gamma  90.00000
_cell_volume       276.45668
_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 0.83286 0.42121 0.66573 1.00000
  Y2 Y 0.16714 0.57879 0.33427 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.53516 0.33203 0.07032 1.00000
  Ho2 Ho 0.81092 0.82755 0.62185 1.00000
  Ho3 Ho 0.46484 0.66797 0.92968 1.00000
  Ho4 Ho 0.18908 0.17245 0.37815 1.00000
  Tl1 Tl 0.36730 0.12990 0.73460 1.00000
  Tl2 Tl 0.63270 0.87010 0.26540 1.00000
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