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BaNp2CuO8

Alexandria ALEX

Alex-ID: agm004900670 · Space group: P-1 (#2)

Basic Information

Formula
BaNp2CuO8
Alex-ID
agm004900670
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.47
ų
Cell a
5.0193
Å
Cell b
5.7031
Å
Cell c
7.0101
Å
α angle
94.82
°
β angle
87.47
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2CuO8
Ba
1.00 · 8.3%
Np
2.00 · 16.7%
Cu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-2.8295
eV/atom
Corrected total energy
-105.5841
eV
Raw total energy
-99.9658
eV

Electronic Structure

Indirect band gap
0.1014
eV
Direct band gap
0.1070
eV
DOS at Fermi level
4.9942
Total magnetisation
0.9988
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

NpO3 BaNpO4 CuO

Computed at

2023-01-06 08:51:56.434998

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: agm004900670).

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 agm004900670
data_agm004900670
_cell_length_a     5.01934
_cell_length_b     5.70309
_cell_length_c     7.01014
_cell_angle_alpha  94.82189
_cell_angle_beta   87.46794
_cell_angle_gamma  83.70585
_cell_volume       198.46586
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.48449 0.53651 0.75961 1.00000
  Np2 Np 0.51551 0.46349 0.24039 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17934 0.64809 0.26222 1.00000
  O2 O 0.63066 0.67264 0.04691 1.00000
  O3 O 0.83384 0.22277 0.19039 1.00000
  O4 O 0.82066 0.35191 0.73778 1.00000
  O5 O 0.36934 0.32736 0.95309 1.00000
  O6 O 0.16616 0.77723 0.80961 1.00000
  O7 O 0.59281 0.70593 0.52957 1.00000
  O8 O 0.40719 0.29407 0.47043 1.00000
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