Navigation

HEAS Data Platform · Materials Science Database

Ba2PrMn3O7

Alexandria ALEX

Alex-ID: agm020015992 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2PrMn3O7
Alex-ID
agm020015992
Elements
4
Sites
13
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
198.42
ų
Cell a
4.0041
Å
Cell b
4.1360
Å
Cell c
11.9809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrMn3O7
Ba
2.00 · 15.4%
Pr
1.00 · 7.7%
Mn
3.00 · 23.1%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-2.6258
eV/atom
Corrected total energy
-104.9805
eV
Raw total energy
-95.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
1.4594
Total magnetisation
13.8991
μB

Additional Information

Prototype ID

AB2C3D7_6_spg47

Decomposition

BaPrMn2O5 BaMnO2

Computed at

2025-02-25 16:04:02

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: agm020015992).

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 agm020015992
data_agm020015992
_cell_length_a     4.00415
_cell_length_b     4.13604
_cell_length_c     11.98087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.41914
_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 0.50000 0.50000 0.31589 1.00000
  Ba2 Ba 0.50000 0.50000 0.68411 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.15830 1.00000
  Mn2 Mn 0.00000 0.00000 0.84170 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.12581 1.00000
  O3 O 0.50000 0.00000 0.87419 1.00000
  O4 O 0.00000 0.50000 0.12791 1.00000
  O5 O 0.00000 0.50000 0.87209 1.00000
  O6 O 0.00000 0.00000 0.33507 1.00000
  O7 O 0.00000 0.00000 0.66493 1.00000
Get direct link