Navigation

HEAS Data Platform · Materials Science Database

Pm2NbO5

Alexandria ALEX

Alex-ID: agm006013229 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pm2NbO5
Alex-ID
agm006013229
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
494.50
ų
Cell a
3.8599
Å
Cell b
10.8951
Å
Cell c
11.7588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NbO5
Pm
8.00 · 25.0%
Nb
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-3.4829
eV/atom
Corrected total energy
-288.9017
eV
Raw total energy
-274.8559
eV

Electronic Structure

Indirect band gap
0.2242
eV
Direct band gap
0.3064
eV
DOS at Fermi level
4.6209
Total magnetisation
4.0017
μB

Additional Information

Prototype ID

AB2C5_317_spg62

Decomposition

Pm5Nb2O12 PmNbO4 Nb

Computed at

2023-09-03 04:44:47

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: agm006013229).

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 agm006013229
data_agm006013229
_cell_length_a     3.85987
_cell_length_b     10.89511
_cell_length_c     11.75878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.49944
_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
  Pm1 Pm 0.25000 0.63308 0.05988 1.00000
  Pm2 Pm 0.75000 0.36692 0.94012 1.00000
  Pm3 Pm 0.75000 0.86692 0.55988 1.00000
  Pm4 Pm 0.25000 0.13308 0.44012 1.00000
  Pm5 Pm 0.25000 0.12276 0.76974 1.00000
  Pm6 Pm 0.75000 0.87724 0.23026 1.00000
  Pm7 Pm 0.75000 0.37724 0.26974 1.00000
  Pm8 Pm 0.25000 0.62276 0.73026 1.00000
  Nb1 Nb 0.75000 0.83670 0.88868 1.00000
  Nb2 Nb 0.25000 0.16330 0.11132 1.00000
  Nb3 Nb 0.25000 0.66330 0.38868 1.00000
  Nb4 Nb 0.75000 0.33670 0.61132 1.00000
  O1 O 0.25000 0.76400 0.88956 1.00000
  O2 O 0.75000 0.23600 0.11044 1.00000
  O3 O 0.75000 0.73600 0.38956 1.00000
  O4 O 0.25000 0.26400 0.61044 1.00000
  O5 O 0.25000 0.49793 0.33859 1.00000
  O6 O 0.75000 0.50207 0.66141 1.00000
  O7 O 0.75000 0.00207 0.83859 1.00000
  O8 O 0.25000 0.99793 0.16141 1.00000
  O9 O 0.25000 0.72957 0.55018 1.00000
  O10 O 0.75000 0.27043 0.44982 1.00000
  O11 O 0.75000 0.77043 0.05018 1.00000
  O12 O 0.25000 0.22957 0.94982 1.00000
  O13 O 0.75000 0.74839 0.73613 1.00000
  O14 O 0.25000 0.25161 0.26387 1.00000
  O15 O 0.25000 0.75161 0.23613 1.00000
  O16 O 0.75000 0.24839 0.76387 1.00000
  O17 O 0.25000 0.99700 0.60270 1.00000
  O18 O 0.75000 0.00300 0.39730 1.00000
  O19 O 0.75000 0.50300 0.10270 1.00000
  O20 O 0.25000 0.49700 0.89730 1.00000
Get direct link