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HEAS Data Platform · Materials Science Database

Ba2Pr2Mn2Ni2O11

Alexandria ALEX

Alex-ID: agm010129068 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2Pr2Mn2Ni2O11
Alex-ID
agm010129068
Elements
5
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
244.38
ų
Cell a
3.9610
Å
Cell b
3.9610
Å
Cell c
15.5763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr2Mn2Ni2O11
Ba
2.00 · 10.5%
Pr
2.00 · 10.5%
Mn
2.00 · 10.5%
Ni
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.4264
eV/atom
Corrected total energy
-143.9624
eV
Raw total energy
-128.5475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
5.2926
Total magnetisation
-3.2215
μB

Additional Information

Prototype ID

A2B2C2D2E11_0_spg123

Decomposition

Ba4Mn3O10 Pr2MnNiO6 Pr2O3 NiO

Computed at

2024-06-24 11:32:11.301609

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: agm010129068).

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 agm010129068
data_agm010129068
_cell_length_a     3.96097
_cell_length_b     3.96097
_cell_length_c     15.57634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.38123
_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 0.00000 0.25568 1.00000
  Ba2 Ba 0.00000 0.00000 0.74432 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.12431 1.00000
  Mn2 Mn 0.50000 0.50000 0.87569 1.00000
  Ni1 Ni 0.50000 0.50000 0.37678 1.00000
  Ni2 Ni 0.50000 0.50000 0.62322 1.00000
  O1 O 0.50000 0.50000 0.24573 1.00000
  O2 O 0.50000 0.50000 0.75427 1.00000
  O3 O 0.50000 0.00000 0.40156 1.00000
  O4 O 0.50000 0.00000 0.59844 1.00000
  O5 O 0.00000 0.50000 0.40156 1.00000
  O6 O 0.00000 0.50000 0.59844 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.11308 1.00000
  O9 O 0.50000 0.00000 0.88692 1.00000
  O10 O 0.00000 0.50000 0.11308 1.00000
  O11 O 0.00000 0.50000 0.88692 1.00000
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