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Ba2PrMnSbO3

Alexandria ALEX

Alex-ID: agm010881945 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2PrMnSbO3
Alex-ID
agm010881945
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
379.86
ų
Cell a
4.6393
Å
Cell b
4.6393
Å
Cell c
17.6491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrMnSbO3
Ba
4.00 · 25.0%
Pr
2.00 · 12.5%
Mn
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-2.3342
eV/atom
Corrected total energy
-110.9385
eV
Raw total energy
-103.3630
eV

Electronic Structure

Indirect band gap
0.1009
eV
Direct band gap
0.2651
eV
DOS at Fermi level
0.6130
Total magnetisation
-9.9807
μB

Additional Information

Prototype ID

ABCD2E3_49_spg129

Decomposition

BaPr2O4 Ba2Mn2Sb2O BaO

Computed at

2024-03-17 20:04:55.139028

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: agm010881945).

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 agm010881945
data_agm010881945
_cell_length_a     4.63930
_cell_length_b     4.63930
_cell_length_c     17.64907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.86236
_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
  Ba1 Ba 0.00000 0.50000 0.80114 1.00000
  Ba2 Ba 0.50000 0.00000 0.19886 1.00000
  Ba3 Ba 0.00000 0.50000 0.58092 1.00000
  Ba4 Ba 0.50000 0.00000 0.41908 1.00000
  Pr1 Pr 0.50000 0.00000 0.68827 1.00000
  Pr2 Pr 0.00000 0.50000 0.31173 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.90315 1.00000
  Sb2 Sb 0.00000 0.50000 0.09685 1.00000
  O1 O 0.00000 0.00000 0.70971 1.00000
  O2 O 0.50000 0.50000 0.70971 1.00000
  O3 O 0.50000 0.50000 0.29029 1.00000
  O4 O 0.00000 0.00000 0.29029 1.00000
  O5 O 0.50000 0.00000 0.55887 1.00000
  O6 O 0.00000 0.50000 0.44113 1.00000
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