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PrMgS3

Alexandria ALEX

Alex-ID: agm005507093 · Space group: C2/m (#12)

Basic Information

Formula
PrMgS3
Alex-ID
agm005507093
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.80
ų
Cell a
7.0096
Å
Cell b
7.0096
Å
Cell c
6.9006
Å
α angle
74.36
°
β angle
74.36
°
γ angle
109.44
°

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
0.3897
eV/atom
Formation energy
-1.6261
eV/atom
Corrected total energy
-53.7825
eV
Raw total energy
-49.8017
eV

Electronic Structure

Indirect band gap
0.2145
eV
Direct band gap
0.4486
eV
DOS at Fermi level
0.2176
Total magnetisation
2.0230
μB

Additional Information

Prototype ID

ABC3_4419_spg12

Decomposition

PrS2 MgS

Computed at

2023-03-20 07:42:45.304159

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: agm005507093).

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 agm005507093
data_agm005507093
_cell_length_a     7.00965
_cell_length_b     7.00965
_cell_length_c     6.90062
_cell_angle_alpha  74.36464
_cell_angle_beta   74.36464
_cell_angle_gamma  109.43540
_cell_volume       282.80125
_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 0.78451 0.78451 0.25911 1.00000
  Pr2 Pr 0.21549 0.21549 0.74089 1.00000
  Mg1 Mg 0.65932 0.34068 0.00000 1.00000
  Mg2 Mg 0.34068 0.65932 0.00000 1.00000
  S1 S 0.92759 0.23708 0.14047 1.00000
  S2 S 0.07241 0.76292 0.85953 1.00000
  S3 S 0.76292 0.07241 0.85953 1.00000
  S4 S 0.23708 0.92759 0.14047 1.00000
  S5 S 0.57356 0.57356 0.72028 1.00000
  S6 S 0.42644 0.42644 0.27972 1.00000
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