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NaCu2P3O10

Alexandria ALEX

Alex-ID: agm020032296 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaCu2P3O10
Alex-ID
agm020032296
Elements
4
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
388.92
ų
Cell a
7.5060
Å
Cell b
7.6092
Å
Cell c
8.2319
Å
α angle
110.64
°
β angle
105.58
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2P3O10
Na
2.00 · 6.3%
Cu
4.00 · 12.5%
P
6.00 · 18.8%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.2067
eV/atom
Corrected total energy
-221.5156
eV
Raw total energy
-207.4698
eV

Electronic Structure

Indirect band gap
0.4528
eV
Direct band gap
0.4725
eV
DOS at Fermi level
0.3186
Total magnetisation
4.0226
μB

Additional Information

Prototype ID

AB2C3D10_37_spg2

Decomposition

Cu2P2O7 Na2CuP2O7 Na2Cu(PO3)4

Computed at

2024-12-03 14:26:18

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: agm020032296).

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 agm020032296
data_agm020032296
_cell_length_a     7.50596
_cell_length_b     7.60922
_cell_length_c     8.23193
_cell_angle_alpha  110.64132
_cell_angle_beta   105.58152
_cell_angle_gamma  105.27716
_cell_volume       388.91686
_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 0.71623 0.76480 0.58118 1.00000
  Na2 Na 0.28377 0.23520 0.41882 1.00000
  Cu1 Cu 0.83112 0.14080 0.95834 1.00000
  Cu2 Cu 0.16888 0.85920 0.04166 1.00000
  Cu3 Cu 0.63872 0.44648 0.13740 1.00000
  Cu4 Cu 0.36128 0.55352 0.86260 1.00000
  P1 P 0.37130 0.00121 0.79235 1.00000
  P2 P 0.62870 0.99879 0.20765 1.00000
  P3 P 0.25474 0.48352 0.18544 1.00000
  P4 P 0.74526 0.51648 0.81456 1.00000
  P5 P 0.08595 0.77637 0.37673 1.00000
  P6 P 0.91405 0.22363 0.62327 1.00000
  O1 O 0.26226 0.83503 0.83775 1.00000
  O2 O 0.73774 0.16497 0.16225 1.00000
  O3 O 0.21320 0.54533 0.02563 1.00000
  O4 O 0.78680 0.45467 0.97437 1.00000
  O5 O 0.40109 0.21755 0.92175 1.00000
  O6 O 0.59891 0.78245 0.07825 1.00000
  O7 O 0.88567 0.65361 0.36971 1.00000
  O8 O 0.11433 0.34639 0.63029 1.00000
  O9 O 0.22191 0.64672 0.35589 1.00000
  O10 O 0.77809 0.35328 0.64411 1.00000
  O11 O 0.47352 0.51449 0.28602 1.00000
  O12 O 0.52648 0.48551 0.71398 1.00000
  O13 O 0.55689 0.97608 0.75918 1.00000
  O14 O 0.44311 0.02392 0.24082 1.00000
  O15 O 0.07854 0.88109 0.25091 1.00000
  O16 O 0.92146 0.11891 0.74909 1.00000
  O17 O 0.11117 0.27158 0.14026 1.00000
  O18 O 0.88883 0.72842 0.85974 1.00000
  O19 O 0.21583 0.95845 0.58632 1.00000
  O20 O 0.78417 0.04155 0.41368 1.00000
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