Navigation

HEAS Data Platform · Materials Science Database

MgPaS3

Alexandria ALEX

Alex-ID: agm005755986 · Space group: P2_1/m (#11)

Basic Information

Formula
MgPaS3
Alex-ID
agm005755986
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.42
ų
Cell a
5.4555
Å
Cell b
5.5092
Å
Cell c
10.0292
Å
α angle
56.68
°
β angle
73.80
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaS3
Mg
2.00 · 20.0%
Pa
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-1.7550
eV/atom
Corrected total energy
-64.5009
eV
Raw total energy
-60.5202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_245_spg40

Decomposition

PaS2 MgS

Computed at

2023-07-07 19:35:59.798748

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: agm005755986).

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 agm005755986
data_agm005755986
_cell_length_a     5.45555
_cell_length_b     5.50919
_cell_length_c     10.02917
_cell_angle_alpha  56.68390
_cell_angle_beta   73.79685
_cell_angle_gamma  90.01115
_cell_volume       237.42352
_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
  Mg1 Mg 0.10670 0.16393 0.58063 1.00000
  Mg2 Mg 0.99303 0.36063 0.88325 1.00000
  Pa1 Pa 0.80462 0.51881 0.22604 1.00000
  Pa2 Pa 0.29963 0.00747 0.23739 1.00000
  S1 S 0.29560 0.50129 0.24358 1.00000
  S2 S 0.13203 0.67792 0.56694 1.00000
  S3 S 0.64119 0.20205 0.54286 1.00000
  S4 S 0.46247 0.32438 0.92053 1.00000
  S5 S 0.80860 0.02498 0.21987 1.00000
  S6 S 0.97214 0.84831 0.89651 1.00000
Get direct link