Navigation

HEAS Data Platform · Materials Science Database

Pm(Sm3Tl2)2

Alexandria ALEX

Alex-ID: agm003662422 · Space group: I-42m (#121)

Basic Information

Formula
Pm(Sm3Tl2)2
Alex-ID
agm003662422
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
375.97
ų
Cell a
8.1913
Å
Cell b
8.1913
Å
Cell c
8.1913
Å
α angle
86.52
°
β angle
122.03
°
γ angle
122.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Sm3Tl2)2
Pm
1.00 · 9.1%
Sm
6.00 · 54.5%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
-0.0594
eV/atom
Corrected total energy
-43.2105
eV
Raw total energy
-43.2105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6824
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

PmSm4Tl3 Sm5Tl3 PmSm2

Computed at

2022-04-08 12:41:18.319988

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: agm003662422).

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 agm003662422
data_agm003662422
_cell_length_a     8.19133
_cell_length_b     8.19133
_cell_length_c     8.19133
_cell_angle_alpha  86.52008
_cell_angle_beta   122.02906
_cell_angle_gamma  122.02906
_cell_volume       375.96703
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 1.00000 0.90139 0.52780 1.00000
  Sm2 Sm 1.00000 0.52780 0.90139 1.00000
  Sm3 Sm 0.62641 0.09861 0.09861 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.37359 0.47220 0.47220 1.00000
  Sm6 Sm 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 1.00000 0.26177 0.59944 1.00000
  Tl2 Tl 0.66233 0.40056 0.40056 1.00000
  Tl3 Tl 1.00000 0.59944 0.26177 1.00000
  Tl4 Tl 0.33767 0.73823 0.73823 1.00000
Get direct link