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NpCr2O6

Alexandria ALEX

Alex-ID: agm005648904 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NpCr2O6
Alex-ID
agm005648904
Elements
3
Sites
27
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
324.16
ų
Cell a
4.5670
Å
Cell b
9.0531
Å
Cell c
9.0531
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr2O6
Np
3.00 · 11.1%
Cr
6.00 · 22.2%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-2.6946
eV/atom
Corrected total energy
-258.5634
eV
Raw total energy
-233.8441
eV

Electronic Structure

Indirect band gap
0.1471
eV
Direct band gap
0.2279
eV
DOS at Fermi level
3.5848
Total magnetisation
21.0000
μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

NpCr2O6

Computed at

2023-07-09 00:57:25.647558

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: agm005648904).

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 agm005648904
data_agm005648904
_cell_length_a     4.56697
_cell_length_b     9.05310
_cell_length_c     9.05310
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.15571
_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
  Np1 Np 0.50144 0.66667 0.33333 1.00000
  Np2 Np 0.49856 0.33333 0.66667 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.34162 1.00000
  Cr2 Cr 0.00000 0.65838 0.65838 1.00000
  Cr3 Cr 0.00000 0.34162 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.65838 1.00000
  Cr5 Cr 0.00000 0.34162 0.34162 1.00000
  Cr6 Cr 0.00000 0.65838 1.00000 1.00000
  O1 O 0.23844 0.88992 0.44496 1.00000
  O2 O 0.23844 0.55504 0.11008 1.00000
  O3 O 0.23844 0.55504 0.44496 1.00000
  O4 O 0.76156 0.44496 0.55504 1.00000
  O5 O 0.76156 0.44496 0.88992 1.00000
  O6 O 0.76156 0.11008 0.55504 1.00000
  O7 O 0.76232 0.44576 0.22288 1.00000
  O8 O 0.76232 0.77712 0.55424 1.00000
  O9 O 0.76232 0.77712 0.22288 1.00000
  O10 O 0.78905 0.76653 0.88327 1.00000
  O11 O 0.78905 0.11673 0.23347 1.00000
  O12 O 0.78905 0.11673 0.88327 1.00000
  O13 O 0.21095 0.88327 0.11673 1.00000
  O14 O 0.21095 0.88327 0.76653 1.00000
  O15 O 0.21095 0.23347 0.11673 1.00000
  O16 O 0.23768 0.55424 0.77712 1.00000
  O17 O 0.23768 0.22288 0.44576 1.00000
  O18 O 0.23768 0.22288 0.77712 1.00000
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