Navigation

HEAS Data Platform · Materials Science Database

PmTm2S5

Alexandria ALEX

Alex-ID: agm003477751 · Space group: I4/mcm (#140)

Basic Information

Formula
PmTm2S5
Alex-ID
agm003477751
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
330.14
ų
Cell a
7.2625
Å
Cell b
7.2625
Å
Cell c
8.0964
Å
α angle
116.65
°
β angle
116.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm2S5
Pm
2.00 · 12.5%
Tm
4.00 · 25.0%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-2.1740
eV/atom
Corrected total energy
-103.4462
eV
Raw total energy
-96.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

PmS2 Tm2S3

Computed at

2022-02-23 04:27:28.468941

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: agm003477751).

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 agm003477751
data_agm003477751
_cell_length_a     7.26251
_cell_length_b     7.26251
_cell_length_c     8.09639
_cell_angle_alpha  116.64767
_cell_angle_beta   116.64767
_cell_angle_gamma  90.00000
_cell_volume       330.14374
_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 0.75000 0.75000 0.50000 1.00000
  Pm2 Pm 0.25000 0.25000 0.50000 1.00000
  Tm1 Tm 0.15736 0.34264 1.00000 1.00000
  Tm2 Tm 0.65736 0.15736 1.00000 1.00000
  Tm3 Tm 0.34264 0.84264 0.00000 1.00000
  Tm4 Tm 0.84264 0.65736 0.00000 1.00000
  S1 S 0.51014 0.70261 0.71275 1.00000
  S2 S 0.79739 0.98986 0.28725 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.20261 0.01014 0.71275 1.00000
  S6 S 0.70261 0.20261 0.71275 1.00000
  S7 S 0.01014 0.51014 0.71275 1.00000
  S8 S 0.29739 0.79739 0.28725 1.00000
  S9 S 0.98986 0.48986 0.28725 1.00000
  S10 S 0.48986 0.29739 0.28725 1.00000
Get direct link