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PmScSn3

Alexandria ALEX

Alex-ID: agm070580495 · Space group: Cmcm (#63)

Basic Information

Formula
PmScSn3
Alex-ID
agm070580495
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.55
ų
Cell a
12.9164
Å
Cell b
12.9164
Å
Cell c
4.4842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScSn3
Pm
2.00 · 20.0%
Sc
2.00 · 20.0%
Sn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6335
eV/atom
Corrected total energy
-52.5162
eV
Raw total energy
-52.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.9011
Total magnetisation
0.7444
μB

Additional Information

Prototype ID

ABC3_350_spg63

Decomposition

PmScSn3

Computed at

2025-02-28 19:40:24

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: agm070580495).

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 agm070580495
data_agm070580495
_cell_length_a     12.91640
_cell_length_b     12.91640
_cell_length_c     4.48417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.78100
_cell_volume       258.55378
_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 0.43149 0.56851 0.75000 1.00000
  Pm2 Pm 0.56851 0.43149 0.25000 1.00000
  Sc1 Sc 0.74574 0.25426 0.25000 1.00000
  Sc2 Sc 0.25426 0.74574 0.75000 1.00000
  Sn1 Sn 0.03926 0.96074 0.75000 1.00000
  Sn2 Sn 0.96074 0.03926 0.25000 1.00000
  Sn3 Sn 0.33594 0.66406 0.25000 1.00000
  Sn4 Sn 0.66406 0.33594 0.75000 1.00000
  Sn5 Sn 0.83643 0.16357 0.75000 1.00000
  Sn6 Sn 0.16357 0.83643 0.25000 1.00000
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