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NaPmOsO6

Alexandria ALEX

Alex-ID: agm005080629 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
NaPmOsO6
Alex-ID
agm005080629
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
137.30
ų
Cell a
5.6692
Å
Cell b
5.6693
Å
Cell c
4.9329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPmOsO6
Na
1.00 · 11.1%
Pm
1.00 · 11.1%
Os
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-2.1669
eV/atom
Corrected total energy
-66.5509
eV
Raw total energy
-62.3371
eV

Electronic Structure

Indirect band gap
1.3153
eV
Direct band gap
1.3153
eV
DOS at Fermi level
-0.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Na2OsO5 OsO4 Pm2O3

Computed at

2022-12-17 21:05:57.627719

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: agm005080629).

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 agm005080629
data_agm005080629
_cell_length_a     5.66920
_cell_length_b     5.66928
_cell_length_c     4.93290
_cell_angle_alpha  89.99981
_cell_angle_beta   89.99942
_cell_angle_gamma  60.00013
_cell_volume       137.30412
_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 0.99998 0.00001 0.99999 1.00000
  Pm1 Pm 0.66663 0.66668 0.49995 1.00000
  Os1 Os 0.33331 0.33335 0.50000 1.00000
  O1 O 0.05769 0.33905 0.28338 1.00000
  O2 O 0.33905 0.05769 0.71662 1.00000
  O3 O 0.60319 0.33909 0.71660 1.00000
  O4 O 0.05766 0.60323 0.71661 1.00000
  O5 O 0.33902 0.60324 0.28338 1.00000
  O6 O 0.60322 0.05771 0.28337 1.00000
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