Navigation

HEAS Data Platform · Materials Science Database

Pr3(HoTl2)2

Alexandria ALEX

Alex-ID: agm003336087 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3(HoTl2)2
Alex-ID
agm003336087
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
268.42
ų
Cell a
5.4240
Å
Cell b
5.4149
Å
Cell c
10.5590
Å
α angle
90.12
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(HoTl2)2
Pr
3.00 · 33.3%
Ho
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-35.6425
eV
Raw total energy
-35.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6734
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Pr2Ho3Tl4 Pr5Tl3 PrTl

Computed at

2022-02-02 03:19:03.391992

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: agm003336087).

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 agm003336087
data_agm003336087
_cell_length_a     5.42404
_cell_length_b     5.41492
_cell_length_c     10.55895
_cell_angle_alpha  90.12490
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05568
_cell_volume       268.42383
_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
  Pr1 Pr 0.33322 0.66644 0.58035 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66678 0.33356 0.41965 1.00000
  Ho1 Ho 0.33317 0.66635 0.22033 1.00000
  Ho2 Ho 0.66683 0.33365 0.77967 1.00000
  Tl1 Tl 0.66650 0.33300 0.10143 1.00000
  Tl2 Tl 0.99983 0.99966 0.65840 1.00000
  Tl3 Tl 0.00017 0.00034 0.34160 1.00000
  Tl4 Tl 0.33350 0.66700 0.89857 1.00000
Get direct link