Na2Cr3CuO8
Alexandria ALEXAlex-ID: agm041076136 · Space group: P4_332 (#212)
Basic Information
Formula
Na2Cr3CuO8
Alex-ID
agm041076136
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
649.10
ų
Cell a
8.6584
Å
Cell b
8.6584
Å
Cell c
8.6584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Cr3CuO8
Na
8.00 · 14.3%
Cr
12.00 · 21.4%
Cu
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.1293
eV/atom
Formation energy
-1.8355
eV/atom
Corrected total energy
-404.1229
eV
Raw total energy
-357.4936
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8378
Total magnetisation
19.9237
μB
Additional Information
Prototype ID
AB2C3D8_2_spg212
Decomposition
Na2CrO4 Cr2O3 CuO
Computed at
2024-08-07 05:25:35.936147
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: agm041076136).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm041076136
data_agm041076136
_cell_length_a 8.65839
_cell_length_b 8.65839
_cell_length_c 8.65839
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 649.09863
_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
Na1 Na 0.00607 0.00607 0.00607 1.00000
Na2 Na 0.24393 0.24393 0.24393 1.00000
Na3 Na 0.25607 0.75607 0.74393 1.00000
Na4 Na 0.49393 0.99393 0.50607 1.00000
Na5 Na 0.50607 0.49393 0.99393 1.00000
Na6 Na 0.74393 0.25607 0.75607 1.00000
Na7 Na 0.75607 0.74393 0.25607 1.00000
Na8 Na 0.99393 0.50607 0.49393 1.00000
Cr1 Cr 0.11926 0.13074 0.62500 1.00000
Cr2 Cr 0.12500 0.38074 0.86926 1.00000
Cr3 Cr 0.13074 0.62500 0.11926 1.00000
Cr4 Cr 0.36926 0.37500 0.61926 1.00000
Cr5 Cr 0.37500 0.61926 0.36926 1.00000
Cr6 Cr 0.38074 0.86926 0.12500 1.00000
Cr7 Cr 0.61926 0.36926 0.37500 1.00000
Cr8 Cr 0.62500 0.11926 0.13074 1.00000
Cr9 Cr 0.63074 0.87500 0.88074 1.00000
Cr10 Cr 0.86926 0.12500 0.38074 1.00000
Cr11 Cr 0.87500 0.88074 0.63074 1.00000
Cr12 Cr 0.88074 0.63074 0.87500 1.00000
Cu1 Cu 0.12500 0.87500 0.37500 1.00000
Cu2 Cu 0.37500 0.12500 0.87500 1.00000
Cu3 Cu 0.62500 0.62500 0.62500 1.00000
Cu4 Cu 0.87500 0.37500 0.12500 1.00000
O1 O 0.09625 0.11261 0.40098 1.00000
O2 O 0.09902 0.90375 0.61261 1.00000
O3 O 0.10995 0.60995 0.89005 1.00000
O4 O 0.11261 0.40098 0.09625 1.00000
O5 O 0.13739 0.15375 0.84902 1.00000
O6 O 0.14005 0.35995 0.64005 1.00000
O7 O 0.15098 0.63739 0.34625 1.00000
O8 O 0.15375 0.84902 0.13739 1.00000
O9 O 0.34625 0.15098 0.63739 1.00000
O10 O 0.34902 0.36261 0.84625 1.00000
O11 O 0.35995 0.64005 0.14005 1.00000
O12 O 0.36261 0.84625 0.34902 1.00000
O13 O 0.38739 0.59902 0.59625 1.00000
O14 O 0.39005 0.39005 0.39005 1.00000
O15 O 0.40098 0.09625 0.11261 1.00000
O16 O 0.40375 0.88739 0.90098 1.00000
O17 O 0.59625 0.38739 0.59902 1.00000
O18 O 0.59902 0.59625 0.38739 1.00000
O19 O 0.60995 0.89005 0.10995 1.00000
O20 O 0.61261 0.09902 0.90375 1.00000
O21 O 0.63739 0.34625 0.15098 1.00000
O22 O 0.64005 0.14005 0.35995 1.00000
O23 O 0.65098 0.86261 0.65375 1.00000
O24 O 0.65375 0.65098 0.86261 1.00000
O25 O 0.84625 0.34902 0.36261 1.00000
O26 O 0.84902 0.13739 0.15375 1.00000
O27 O 0.85995 0.85995 0.85995 1.00000
O28 O 0.86261 0.65375 0.65098 1.00000
O29 O 0.88739 0.90098 0.40375 1.00000
O30 O 0.89005 0.10995 0.60995 1.00000
O31 O 0.90098 0.40375 0.88739 1.00000
O32 O 0.90375 0.61261 0.09902 1.00000
