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Sr2HfCrSbO3

Alexandria ALEX

Alex-ID: agm010885619 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Sr2HfCrSbO3
Alex-ID
agm010885619
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
297.75
ų
Cell a
4.2757
Å
Cell b
4.2757
Å
Cell c
16.2868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HfCrSbO3
Sr
4.00 · 25.0%
Hf
2.00 · 12.5%
Cr
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
-2.4180
eV/atom
Corrected total energy
-122.5944
eV
Raw total energy
-114.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
1.2401
Total magnetisation
9.9253
μB

Additional Information

Prototype ID

ABCD2E3_49_spg129

Decomposition

SrSb SrHfO3 Cr

Computed at

2024-03-17 20:08:39.554486

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: agm010885619).

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 agm010885619
data_agm010885619
_cell_length_a     4.27569
_cell_length_b     4.27569
_cell_length_c     16.28679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.74678
_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 0.80840 1.00000
  Sr2 Sr 0.50000 0.00000 0.19160 1.00000
  Sr3 Sr 0.00000 0.50000 0.58284 1.00000
  Sr4 Sr 0.50000 0.00000 0.41716 1.00000
  Hf1 Hf 0.50000 0.00000 0.68840 1.00000
  Hf2 Hf 0.00000 0.50000 0.31160 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.88146 1.00000
  Sb2 Sb 0.00000 0.50000 0.11854 1.00000
  O1 O 0.00000 0.00000 0.68912 1.00000
  O2 O 0.50000 0.50000 0.68912 1.00000
  O3 O 0.50000 0.50000 0.31088 1.00000
  O4 O 0.00000 0.00000 0.31088 1.00000
  O5 O 0.50000 0.00000 0.56491 1.00000
  O6 O 0.00000 0.50000 0.43509 1.00000
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