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Pm2NpCoO8

Alexandria ALEX

Alex-ID: agm004906005 · Space group: P-1 (#2)

Basic Information

Formula
Pm2NpCoO8
Alex-ID
agm004906005
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.25
ų
Cell a
4.5311
Å
Cell b
5.2239
Å
Cell c
7.3075
Å
α angle
82.44
°
β angle
93.18
°
γ angle
96.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NpCoO8
Pm
2.00 · 16.7%
Np
1.00 · 8.3%
Co
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-2.9958
eV/atom
Corrected total energy
-105.1805
eV
Raw total energy
-97.6882
eV

Electronic Structure

Indirect band gap
0.6357
eV
Direct band gap
0.6850
eV
DOS at Fermi level
-0.4583
Total magnetisation
2.0491
μB

Additional Information

Prototype ID

ABC2D8_362_spg2

Decomposition

PmO2 Pm6NpO12 PmNpO5 Co3O4

Computed at

2023-01-01 22:23:36.706282

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: agm004906005).

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 agm004906005
data_agm004906005
_cell_length_a     4.53110
_cell_length_b     5.22393
_cell_length_c     7.30746
_cell_angle_alpha  82.44012
_cell_angle_beta   93.17549
_cell_angle_gamma  96.40619
_cell_volume       170.24891
_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 0.40153 0.51928 0.73475 1.00000
  Pm2 Pm 0.59847 0.48072 0.26525 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.12325 0.70824 0.17031 1.00000
  O2 O 0.63108 0.76612 0.97598 1.00000
  O3 O 0.86173 0.11949 0.25936 1.00000
  O4 O 0.87675 0.29176 0.82969 1.00000
  O5 O 0.36892 0.23388 0.02402 1.00000
  O6 O 0.13827 0.88051 0.74064 1.00000
  O7 O 0.72193 0.71622 0.51024 1.00000
  O8 O 0.27807 0.28378 0.48976 1.00000
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