Navigation

HEAS Data Platform · Materials Science Database

Pm3Zr(TlS2)4

Alexandria ALEX

Alex-ID: agm004728678 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm3Zr(TlS2)4
Alex-ID
agm004728678
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.94
ų
Cell a
8.0658
Å
Cell b
8.8952
Å
Cell c
8.0669
Å
α angle
116.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zr(TlS2)4
Pm
3.00 · 18.8%
Zr
1.00 · 6.3%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-1.6767
eV/atom
Corrected total energy
-92.1117
eV
Raw total energy
-86.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4539
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Zr2TlS4 PmTlS2 Tl

Computed at

2023-02-05 17:53:02.284745

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: agm004728678).

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 agm004728678
data_agm004728678
_cell_length_a     8.06575
_cell_length_b     8.89517
_cell_length_c     8.06687
_cell_angle_alpha  116.98567
_cell_angle_beta   119.99544
_cell_angle_gamma  90.00000
_cell_volume       426.94185
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  S1 S 0.22234 0.69938 0.97717 1.00000
  S2 S 0.22236 0.69942 0.44471 1.00000
  S3 S 0.26392 0.29189 0.52785 1.00000
  S4 S 0.75483 0.69938 0.97717 1.00000
  S5 S 0.24517 0.30062 0.02283 1.00000
  S6 S 0.73608 0.70811 0.47215 1.00000
  S7 S 0.77764 0.30058 0.55529 1.00000
  S8 S 0.77766 0.30062 0.02283 1.00000
Get direct link