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Ba2PmS3

Alexandria ALEX

Alex-ID: agm005690928 · Space group: C2/c (#15)

Basic Information

Formula
Ba2PmS3
Alex-ID
agm005690928
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
352.39
ų
Cell a
7.4811
Å
Cell b
7.5688
Å
Cell c
7.5688
Å
α angle
119.29
°
β angle
99.70
°
γ angle
99.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PmS3
Ba
4.00 · 33.3%
Pm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-2.3291
eV/atom
Corrected total energy
-69.9057
eV
Raw total energy
-65.9249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PmS BaS

Computed at

2023-08-25 03:35:40.720790

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: agm005690928).

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 agm005690928
data_agm005690928
_cell_length_a     7.48114
_cell_length_b     7.56876
_cell_length_c     7.56876
_cell_angle_alpha  119.28805
_cell_angle_beta   99.70261
_cell_angle_gamma  99.70261
_cell_volume       352.38567
_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
  Ba1 Ba 0.25000 0.91682 0.08318 1.00000
  Ba2 Ba 0.25000 0.24455 0.75545 1.00000
  Ba3 Ba 0.75000 0.08318 0.91682 1.00000
  Ba4 Ba 0.75000 0.75545 0.24455 1.00000
  Pm1 Pm 0.25000 0.58246 0.41754 1.00000
  Pm2 Pm 0.75000 0.41754 0.58246 1.00000
  S1 S 0.00315 0.20845 0.35591 1.00000
  S2 S 0.50315 0.35591 0.20845 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  S4 S 0.99685 0.79155 0.64409 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.49685 0.64409 0.79155 1.00000
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