Navigation

HEAS Data Platform · Materials Science Database

Pm(Pa3S4)2

Alexandria ALEX

Alex-ID: agm003700985 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Pa3S4)2
Alex-ID
agm003700985
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.82
ų
Cell a
7.2906
Å
Cell b
7.2906
Å
Cell c
7.2906
Å
α angle
69.20
°
β angle
69.20
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Pa3S4)2
Pm
1.00 · 6.7%
Pa
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
-1.7770
eV/atom
Corrected total energy
-121.4168
eV
Raw total energy
-116.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
23.6730
Total magnetisation
1.5327
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Pa5S6 Pm2S3 PaS

Computed at

2022-04-13 15:13:12.697923

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: agm003700985).

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 agm003700985
data_agm003700985
_cell_length_a     7.29063
_cell_length_b     7.29063
_cell_length_c     7.29063
_cell_angle_alpha  69.19928
_cell_angle_beta   69.19928
_cell_angle_gamma  69.19928
_cell_volume       326.81586
_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
  Pa1 Pa 0.54740 0.29470 0.92686 1.00000
  Pa2 Pa 0.29470 0.92686 0.54740 1.00000
  Pa3 Pa 0.92686 0.54740 0.29470 1.00000
  Pa4 Pa 0.45260 0.70530 0.07314 1.00000
  Pa5 Pa 0.70530 0.07314 0.45260 1.00000
  Pa6 Pa 0.07314 0.45260 0.70530 1.00000
  S1 S 0.66716 0.66716 0.66716 1.00000
  S2 S 0.33284 0.33284 0.33284 1.00000
  S3 S 0.62444 0.90363 0.19962 1.00000
  S4 S 0.90363 0.19962 0.62444 1.00000
  S5 S 0.19962 0.62444 0.90363 1.00000
  S6 S 0.37556 0.09637 0.80038 1.00000
  S7 S 0.09637 0.80038 0.37556 1.00000
  S8 S 0.80038 0.37556 0.09637 1.00000
Get direct link