Navigation

HEAS Data Platform · Materials Science Database

Pm3HoTl2

Alexandria ALEX

Alex-ID: agm096990142 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3HoTl2
Alex-ID
agm096990142
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.52
ų
Cell a
5.5119
Å
Cell b
5.5119
Å
Cell c
6.8610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3HoTl2
Pm
3.00 · 50.0%
Ho
1.00 · 16.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-25.1326
eV
Raw total energy
-25.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0007
Total magnetisation
1.4296
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Pm3Ho2Tl3 Pm3Ho5 Pm2Tl

Computed at

2025-04-16 03:23:28

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: agm096990142).

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 agm096990142
data_agm096990142
_cell_length_a     5.51190
_cell_length_b     5.51190
_cell_length_c     6.86103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.51856
_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
  Pm1 Pm 0.33333 0.66667 0.75394 1.00000
  Pm2 Pm 0.66667 0.33333 0.24606 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.24759 1.00000
  Tl2 Tl 0.66667 0.33333 0.75241 1.00000
Get direct link