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Pm3(ScS)2

Alexandria ALEX

Alex-ID: agm009087213 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(ScS)2
Alex-ID
agm009087213
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.07
ų
Cell a
5.8174
Å
Cell b
5.8174
Å
Cell c
8.4463
Å
α angle
82.88
°
β angle
82.88
°
γ angle
37.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ScS)2
Pm
3.00 · 42.9%
Sc
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-1.1647
eV/atom
Corrected total energy
-43.3224
eV
Raw total energy
-41.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Pm6S5 Pm Sc

Computed at

2024-06-01 20:33:40.200347

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: agm009087213).

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 agm009087213
data_agm009087213
_cell_length_a     5.81738
_cell_length_b     5.81738
_cell_length_c     8.44628
_cell_angle_alpha  82.87929
_cell_angle_beta   82.87929
_cell_angle_gamma  37.13221
_cell_volume       171.06646
_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
  Pm2 Pm 0.61580 0.61580 0.62411 1.00000
  Pm3 Pm 0.38420 0.38420 0.37589 1.00000
  Sc1 Sc 0.70334 0.70334 0.15575 1.00000
  Sc2 Sc 0.29666 0.29666 0.84425 1.00000
  S1 S 0.11368 0.11368 0.35175 1.00000
  S2 S 0.88632 0.88632 0.64824 1.00000
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