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PmNbOs

Alexandria ALEX

Alex-ID: agm005698589 · Space group: Imma (#74)

Basic Information

Formula
PmNbOs
Alex-ID
agm005698589
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
123.86
ų
Cell a
5.5258
Å
Cell b
5.5258
Å
Cell c
5.5258
Å
α angle
94.96
°
β angle
118.01
°
γ angle
116.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNbOs
Pm
2.00 · 33.3%
Nb
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.1083
eV/atom
Corrected total energy
-52.7502
eV
Raw total energy
-52.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
5.4994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pm(NbOs)2 Pm5Os2 Nb3Os

Computed at

2023-06-17 21:34:48.293254

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: agm005698589).

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 agm005698589
data_agm005698589
_cell_length_a     5.52584
_cell_length_b     5.52584
_cell_length_c     5.52584
_cell_angle_alpha  94.96384
_cell_angle_beta   118.01217
_cell_angle_gamma  116.34747
_cell_volume       123.86434
_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 0.11325 0.86325 1.00000
  Pm2 Pm 0.75000 0.88675 0.13675 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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