Navigation

HEAS Data Platform · Materials Science Database

Pm2ScInO6

Alexandria ALEX

Alex-ID: agm004968546 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pm2ScInO6
Alex-ID
agm004968546
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
269.97
ų
Cell a
5.6122
Å
Cell b
5.8904
Å
Cell c
8.1664
Å
α angle
90.00
°
β angle
89.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ScInO6
Pm
4.00 · 20.0%
Sc
2.00 · 10.0%
In
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-3.4046
eV/atom
Corrected total energy
-164.7960
eV
Raw total energy
-156.3685
eV

Electronic Structure

Indirect band gap
4.1915
eV
Direct band gap
4.2391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

Pm3ScO6 PmScO3 In2O3

Computed at

2022-07-31 04:49:56.764037

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: agm004968546).

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 agm004968546
data_agm004968546
_cell_length_a     5.61225
_cell_length_b     5.89040
_cell_length_c     8.16636
_cell_angle_alpha  90.00000
_cell_angle_beta   89.84389
_cell_angle_gamma  90.00000
_cell_volume       269.96568
_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 0.01928 0.93983 0.25161 1.00000
  Pm2 Pm 0.51928 0.56017 0.75161 1.00000
  Pm3 Pm 0.98072 0.06017 0.74839 1.00000
  Pm4 Pm 0.48072 0.43983 0.24839 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  O1 O 0.30159 0.69154 0.06252 1.00000
  O2 O 0.80159 0.80846 0.56252 1.00000
  O3 O 0.69841 0.30846 0.93748 1.00000
  O4 O 0.19841 0.19154 0.43748 1.00000
  O5 O 0.31024 0.70163 0.43234 1.00000
  O6 O 0.81024 0.79837 0.93234 1.00000
  O7 O 0.68976 0.29837 0.56766 1.00000
  O8 O 0.18976 0.20163 0.06766 1.00000
  O9 O 0.87587 0.55240 0.24493 1.00000
  O10 O 0.37587 0.94760 0.74493 1.00000
  O11 O 0.12413 0.44760 0.75507 1.00000
  O12 O 0.62413 0.05240 0.25507 1.00000
Get direct link