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Pm2ScInO6

Alexandria ALEX

Alex-ID: agm059709630 · Space group: R3 (#146)

Basic Information

Formula
Pm2ScInO6
Alex-ID
agm059709630
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
140.21
ų
Cell a
5.9057
Å
Cell b
5.9057
Å
Cell c
5.9057
Å
α angle
58.37
°
β angle
58.37
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ScInO6
Pm
2.00 · 20.0%
Sc
1.00 · 10.0%
In
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-3.3774
eV/atom
Corrected total energy
-82.1261
eV
Raw total energy
-77.9124
eV

Electronic Structure

Indirect band gap
3.7447
eV
Direct band gap
3.8820
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Pm3ScO6 PmScO3 In2O3

Computed at

2024-10-28 14:52:10

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: agm059709630).

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 agm059709630
data_agm059709630
_cell_length_a     5.90568
_cell_length_b     5.90568
_cell_length_c     5.90568
_cell_angle_alpha  58.36960
_cell_angle_beta   58.36960
_cell_angle_gamma  58.36960
_cell_volume       140.20832
_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 0.46485 0.46485 0.46485 1.00000
  Pm2 Pm 0.96417 0.96417 0.96417 1.00000
  Sc1 Sc 0.18796 0.18796 0.18796 1.00000
  In1 In 0.68875 0.68875 0.68875 1.00000
  O1 O 0.39424 0.04965 0.82594 1.00000
  O2 O 0.82594 0.39424 0.04965 1.00000
  O3 O 0.04965 0.82594 0.39424 1.00000
  O4 O 0.53784 0.90639 0.31859 1.00000
  O5 O 0.31859 0.53784 0.90639 1.00000
  O6 O 0.90639 0.31859 0.53784 1.00000
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