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Sr2ScCrPO3

Alexandria ALEX

Alex-ID: agm010883103 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Sr2ScCrPO3
Alex-ID
agm010883103
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
272.19
ų
Cell a
4.1397
Å
Cell b
4.1397
Å
Cell c
15.8830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ScCrPO3
Sr
4.00 · 25.0%
Sc
2.00 · 12.5%
Cr
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-2.5531
eV/atom
Corrected total energy
-120.0871
eV
Raw total energy
-111.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1036
eV
DOS at Fermi level
1.9340
Total magnetisation
8.0002
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Cr5P4 SrSc2O4 Sr4P2O Cr3P SrO

Computed at

2024-03-07 10:58:41.440753

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: agm010883103).

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 agm010883103
data_agm010883103
_cell_length_a     4.13968
_cell_length_b     4.13968
_cell_length_c     15.88305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.18663
_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
  Sr1 Sr 0.00000 0.50000 0.80842 1.00000
  Sr2 Sr 0.50000 0.00000 0.19158 1.00000
  Sr3 Sr 0.00000 0.50000 0.58547 1.00000
  Sr4 Sr 0.50000 0.00000 0.41453 1.00000
  Sc1 Sc 0.50000 0.00000 0.69113 1.00000
  Sc2 Sc 0.00000 0.50000 0.30887 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.90992 1.00000
  P2 P 0.00000 0.50000 0.09008 1.00000
  O1 O 0.00000 0.00000 0.71070 1.00000
  O2 O 0.50000 0.50000 0.71070 1.00000
  O3 O 0.50000 0.50000 0.28930 1.00000
  O4 O 0.00000 0.00000 0.28930 1.00000
  O5 O 0.50000 0.00000 0.56618 1.00000
  O6 O 0.00000 0.50000 0.43382 1.00000
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