Navigation

HEAS Data Platform · Materials Science Database

Na3CuPCO7

Alexandria ALEX

Alex-ID: agm010978639 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na3CuPCO7
Alex-ID
agm010978639
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
327.21
ų
Cell a
6.3860
Å
Cell b
5.4626
Å
Cell c
9.3821
Å
α angle
88.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CuPCO7
Na
6.00 · 23.1%
Cu
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-2.1278
eV/atom
Corrected total energy
-170.2396
eV
Raw total energy
-160.4075
eV

Electronic Structure

Indirect band gap
0.3198
eV
Direct band gap
0.7388
eV
DOS at Fermi level
1.0750
Total magnetisation
2.0186
μB

Additional Information

Prototype ID

ABCD3E7_41_spg4

Decomposition

Na2Cu(CO3)2 Na4P2O7 CuO

Computed at

2024-06-29 03:53:53.051370

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: agm010978639).

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 agm010978639
data_agm010978639
_cell_length_a     6.38605
_cell_length_b     5.46262
_cell_length_c     9.38213
_cell_angle_alpha  88.72072
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.21020
_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 0.52401 0.50353 0.52909 1.00000
  Na2 Na 0.32963 0.02106 0.29995 1.00000
  Na3 Na 0.41337 0.01237 0.93725 1.00000
  Na4 Na 0.91337 0.98763 0.06275 1.00000
  Na5 Na 0.82963 0.97894 0.70005 1.00000
  Na6 Na 0.02401 0.49647 0.47091 1.00000
  Cu1 Cu 0.71515 0.41123 0.18507 1.00000
  Cu2 Cu 0.21515 0.58877 0.81493 1.00000
  P1 P 0.21888 0.50617 0.12996 1.00000
  P2 P 0.71888 0.49383 0.87004 1.00000
  C1 C 0.75159 0.02403 0.40509 1.00000
  C2 C 0.25159 0.97597 0.59491 1.00000
  O1 O 0.76933 0.20213 0.49186 1.00000
  O2 O 0.76759 0.79964 0.44629 1.00000
  O3 O 0.02518 0.41056 0.21815 1.00000
  O4 O 0.41152 0.42476 0.22322 1.00000
  O5 O 0.70939 0.07211 0.26864 1.00000
  O6 O 0.21707 0.78601 0.10530 1.00000
  O7 O 0.22194 0.36835 0.98512 1.00000
  O8 O 0.72194 0.63165 0.01488 1.00000
  O9 O 0.71707 0.21399 0.89470 1.00000
  O10 O 0.20939 0.92789 0.73136 1.00000
  O11 O 0.91152 0.57524 0.77678 1.00000
  O12 O 0.52518 0.58944 0.78185 1.00000
  O13 O 0.26759 0.20036 0.55371 1.00000
  O14 O 0.26933 0.79787 0.50814 1.00000
Get direct link