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SrPrMnSbO6

Alexandria ALEX

Alex-ID: agm011120932 · Space group: Cm (#8)

Basic Information

Formula
SrPrMnSbO6
Alex-ID
agm011120932
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.91
ų
Cell a
5.7550
Å
Cell b
5.7550
Å
Cell c
5.7857
Å
α angle
60.32
°
β angle
60.32
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrMnSbO6
Sr
1.00 · 10.0%
Pr
1.00 · 10.0%
Mn
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.7694
eV/atom
Corrected total energy
-77.2088
eV
Raw total energy
-71.3143
eV

Electronic Structure

Indirect band gap
1.5964
eV
Direct band gap
1.5989
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCDE6_55_spg1

Decomposition

SrPrMnSbO6

Computed at

2024-05-10 10:09:15.645345

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: agm011120932).

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 agm011120932
data_agm011120932
_cell_length_a     5.75500
_cell_length_b     5.75500
_cell_length_c     5.78569
_cell_angle_alpha  60.31706
_cell_angle_beta   60.31706
_cell_angle_gamma  59.77977
_cell_volume       135.91274
_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 0.74813 0.74813 0.76154 1.00000
  Pr1 Pr 0.25006 0.25006 0.22851 1.00000
  Mn1 Mn 0.50064 0.50064 0.49750 1.00000
  Sb1 Sb 0.99909 0.99909 0.00064 1.00000
  O1 O 0.69244 0.19925 0.82559 1.00000
  O2 O 0.82177 0.29143 0.19054 1.00000
  O3 O 0.76270 0.76270 0.32219 1.00000
  O4 O 0.23451 0.23451 0.65735 1.00000
  O5 O 0.19925 0.69244 0.82559 1.00000
  O6 O 0.29143 0.82177 0.19054 1.00000
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