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Ba2Pr3Mn2(NiO5)3

Alexandria ALEX

Alex-ID: agm010158600 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba2Pr3Mn2(NiO5)3
Alex-ID
agm010158600
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
298.35
ų
Cell a
14.0344
Å
Cell b
14.0344
Å
Cell c
3.8886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr3Mn2(NiO5)3
Ba
2.00 · 8.0%
Pr
3.00 · 12.0%
Mn
2.00 · 8.0%
Ni
3.00 · 12.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-2.3003
eV/atom
Corrected total energy
-185.7689
eV
Raw total energy
-165.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.7065
Total magnetisation
8.9550
μB

Additional Information

Prototype ID

A2B2C3D3E15_0_spg65

Decomposition

Ba2MnNiO6 BaNiO3 Pr2MnNiO6

Computed at

2024-07-12 02:22:55.419674

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: agm010158600).

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 agm010158600
data_agm010158600
_cell_length_a     14.03438
_cell_length_b     14.03438
_cell_length_c     3.88862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.07425
_cell_volume       298.35344
_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 0.30210 0.69790 0.00000 1.00000
  Ba2 Ba 0.69790 0.30210 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.09883 0.90117 0.00000 1.00000
  Pr3 Pr 0.90117 0.09883 0.00000 1.00000
  Mn1 Mn 0.19881 0.80119 0.50000 1.00000
  Mn2 Mn 0.80119 0.19881 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.59847 0.40153 0.50000 1.00000
  Ni3 Ni 0.40153 0.59847 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.80658 0.19342 0.00000 1.00000
  O5 O 0.19342 0.80658 0.00000 1.00000
  O6 O 0.59315 0.40685 0.00000 1.00000
  O7 O 0.40685 0.59315 0.00000 1.00000
  O8 O 0.37139 0.08284 0.50000 1.00000
  O9 O 0.91716 0.62862 0.50000 1.00000
  O10 O 0.62862 0.91716 0.50000 1.00000
  O11 O 0.08284 0.37139 0.50000 1.00000
  O12 O 0.79634 0.70064 0.50000 1.00000
  O13 O 0.20366 0.29936 0.50000 1.00000
  O14 O 0.29936 0.20366 0.50000 1.00000
  O15 O 0.70064 0.79634 0.50000 1.00000
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