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PmScO3

Alexandria ALEX

Alex-ID: agm057903992 · Space group: R3c (#161)

Basic Information

Formula
PmScO3
Alex-ID
agm057903992
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
134.91
ų
Cell a
5.8088
Å
Cell b
5.8088
Å
Cell c
5.8088
Å
α angle
58.84
°
β angle
58.84
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScO3
Pm
2.00 · 20.0%
Sc
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-3.8884
eV/atom
Corrected total energy
-90.7976
eV
Raw total energy
-86.5839
eV

Electronic Structure

Indirect band gap
4.3365
eV
Direct band gap
4.3365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

PmScO3

Computed at

2024-10-28 13:51:32

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: agm057903992).

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 agm057903992
data_agm057903992
_cell_length_a     5.80881
_cell_length_b     5.80881
_cell_length_c     5.80881
_cell_angle_alpha  58.83632
_cell_angle_beta   58.83632
_cell_angle_gamma  58.83632
_cell_volume       134.91223
_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 0.46131 0.46131 0.46131 1.00000
  Pm2 Pm 0.96131 0.96131 0.96131 1.00000
  Sc1 Sc 0.18778 0.18778 0.18778 1.00000
  Sc2 Sc 0.68778 0.68778 0.68778 1.00000
  O1 O 0.40562 0.03525 0.82944 1.00000
  O2 O 0.82944 0.40562 0.03525 1.00000
  O3 O 0.03525 0.82944 0.40562 1.00000
  O4 O 0.53525 0.90562 0.32944 1.00000
  O5 O 0.32944 0.53525 0.90562 1.00000
  O6 O 0.90562 0.32944 0.53525 1.00000
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