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PrMgS3

Alexandria ALEX

Alex-ID: agm005223433 · Space group: R-3 (#148)

Basic Information

Formula
PrMgS3
Alex-ID
agm005223433
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
245.41
ų
Cell a
7.0403
Å
Cell b
7.0403
Å
Cell c
7.0403
Å
α angle
59.76
°
β angle
59.76
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgS3
Pr
2.00 · 20.0%
Mg
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3300
eV/atom
Formation energy
-1.6858
eV/atom
Corrected total energy
-54.3794
eV
Raw total energy
-50.3987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.5910
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

ABC3_1410_spg148

Decomposition

PrS2 MgS

Computed at

2023-05-14 04:33:42.274560

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: agm005223433).

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 agm005223433
data_agm005223433
_cell_length_a     7.04034
_cell_length_b     7.04034
_cell_length_c     7.04034
_cell_angle_alpha  59.75902
_cell_angle_beta   59.75902
_cell_angle_gamma  59.75902
_cell_volume       245.40520
_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
  Pr1 Pr 0.35955 0.35955 0.35955 1.00000
  Pr2 Pr 0.64045 0.64045 0.64045 1.00000
  Mg1 Mg 0.15157 0.15157 0.15157 1.00000
  Mg2 Mg 0.84843 0.84843 0.84843 1.00000
  S1 S 0.96244 0.56314 0.21499 1.00000
  S2 S 0.03756 0.43686 0.78501 1.00000
  S3 S 0.56314 0.21499 0.96244 1.00000
  S4 S 0.43686 0.78501 0.03756 1.00000
  S5 S 0.21499 0.96244 0.56314 1.00000
  S6 S 0.78501 0.03756 0.43686 1.00000
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