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Pr2CrSbO7

Alexandria ALEX

Alex-ID: agm011374232 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Pr2CrSbO7
Alex-ID
agm011374232
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
295.74
ų
Cell a
7.4715
Å
Cell b
7.4715
Å
Cell c
7.4715
Å
α angle
120.01
°
β angle
119.61
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CrSbO7
Pr
4.00 · 18.2%
Cr
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9414
eV/atom
Corrected total energy
-180.7535
eV
Raw total energy
-166.8955
eV

Electronic Structure

Indirect band gap
1.6539
eV
Direct band gap
2.2023
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Pr2CrSbO7

Computed at

2024-05-15 05:49:39.665247

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: agm011374232).

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 agm011374232
data_agm011374232
_cell_length_a     7.47145
_cell_length_b     7.47145
_cell_length_c     7.47145
_cell_angle_alpha  120.01371
_cell_angle_beta   119.61130
_cell_angle_gamma  90.32540
_cell_volume       295.74308
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12324 0.37324 0.75000 1.00000
  O2 O 0.87676 0.62676 0.25000 1.00000
  O3 O 0.17351 0.92351 0.25000 1.00000
  O4 O 0.58398 0.33398 0.25000 1.00000
  O5 O 0.16705 0.92610 0.84307 1.00000
  O6 O 0.58303 0.32398 0.65693 1.00000
  O7 O 0.16705 0.32398 0.24095 1.00000
  O8 O 0.58303 0.92610 0.25905 1.00000
  O9 O 0.82649 0.07649 0.75000 1.00000
  O10 O 0.41602 0.66602 0.75000 1.00000
  O11 O 0.83295 0.07390 0.15693 1.00000
  O12 O 0.41697 0.67602 0.34307 1.00000
  O13 O 0.83295 0.67602 0.75905 1.00000
  O14 O 0.41697 0.07390 0.74095 1.00000
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