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NaPm2MnO5

Alexandria ALEX

Alex-ID: agm005145692 · Space group: P4/mbm (#127)

Basic Information

Formula
NaPm2MnO5
Alex-ID
agm005145692
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
257.96
ų
Cell a
5.7798
Å
Cell b
6.6807
Å
Cell c
6.6807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm2MnO5
Na
2.00 · 11.1%
Pm
4.00 · 22.2%
Mn
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-2.9015
eV/atom
Corrected total energy
-141.7887
eV
Raw total energy
-131.4041
eV

Electronic Structure

Indirect band gap
1.5021
eV
Direct band gap
1.5846
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9818
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

NaMnO2 Pm2O3

Computed at

2023-01-17 14:13:14.049840

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: agm005145692).

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 agm005145692
data_agm005145692
_cell_length_a     5.77981
_cell_length_b     6.68065
_cell_length_c     6.68065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.95959
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.67797 0.17797 1.00000
  Pm2 Pm 0.50000 0.17797 0.32203 1.00000
  Pm3 Pm 0.50000 0.82203 0.67797 1.00000
  Pm4 Pm 0.50000 0.32203 0.82203 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24081 0.13583 0.63583 1.00000
  O4 O 0.24081 0.86417 0.36417 1.00000
  O5 O 0.24081 0.36417 0.13583 1.00000
  O6 O 0.24081 0.63583 0.86417 1.00000
  O7 O 0.75919 0.13583 0.63583 1.00000
  O8 O 0.75919 0.63583 0.86417 1.00000
  O9 O 0.75919 0.86417 0.36417 1.00000
  O10 O 0.75919 0.36417 0.13583 1.00000
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