Navigation

HEAS Data Platform · Materials Science Database

AcNb2CuO8

Alexandria ALEX

Alex-ID: agm004900622 · Space group: C2/m (#12)

Basic Information

Formula
AcNb2CuO8
Alex-ID
agm004900622
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.78
ų
Cell a
5.1219
Å
Cell b
5.1202
Å
Cell c
6.6424
Å
α angle
89.36
°
β angle
89.35
°
γ angle
80.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNb2CuO8
Ac
1.00 · 8.3%
Nb
2.00 · 16.7%
Cu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
-2.6686
eV/atom
Corrected total energy
-100.0968
eV
Raw total energy
-94.4785
eV

Electronic Structure

Indirect band gap
0.4221
eV
Direct band gap
0.6607
eV
DOS at Fermi level
-0.1068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Cu5O6 AcNbO4 CuO5 Nb2O5

Computed at

2023-01-06 08:25:05.357017

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: agm004900622).

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 agm004900622
data_agm004900622
_cell_length_a     5.12189
_cell_length_b     5.12016
_cell_length_c     6.64240
_cell_angle_alpha  89.35529
_cell_angle_beta   89.35488
_cell_angle_gamma  80.47586
_cell_volume       171.77649
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.46610 0.46588 0.77422 1.00000
  Nb2 Nb 0.53390 0.53412 0.22578 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19189 0.78587 0.20018 1.00000
  O2 O 0.67207 0.67353 0.00012 1.00000
  O3 O 0.78726 0.19321 0.20016 1.00000
  O4 O 0.80811 0.21413 0.79982 1.00000
  O5 O 0.32793 0.32647 0.99988 1.00000
  O6 O 0.21274 0.80679 0.79984 1.00000
  O7 O 0.66500 0.66632 0.46982 1.00000
  O8 O 0.33500 0.33368 0.53018 1.00000
Get direct link