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NaSbPCO7

Alexandria ALEX

Alex-ID: agm005223437 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaSbPCO7
Alex-ID
agm005223437
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
344.17
ų
Cell a
6.6650
Å
Cell b
5.4689
Å
Cell c
9.4494
Å
α angle
87.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSbPCO7
Na
2.00 · 9.1%
Sb
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-2.1070
eV/atom
Corrected total energy
-155.9182
eV
Raw total energy
-146.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_3_spg4

Decomposition

Na3Sb3(PO7)2 Na3SbP2O9 NaSb3(PO5)2 SbPO4 CO2

Computed at

2023-05-08 22:29:19.137437

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: agm005223437).

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 agm005223437
data_agm005223437
_cell_length_a     6.66503
_cell_length_b     5.46891
_cell_length_c     9.44942
_cell_angle_alpha  87.76915
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.17416
_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 0.53319 0.22148 0.79171 1.00000
  Na2 Na 0.03319 0.77852 0.20829 1.00000
  Sb1 Sb 0.23922 0.78906 0.64357 1.00000
  Sb2 Sb 0.73922 0.21094 0.35643 1.00000
  P1 P 0.74128 0.71719 0.57418 1.00000
  P2 P 0.24128 0.28281 0.42582 1.00000
  C1 C 0.25745 0.70025 0.91108 1.00000
  C2 C 0.75745 0.29975 0.08892 1.00000
  O1 O 0.74911 0.33759 0.96025 1.00000
  O2 O 0.24990 0.92495 0.84546 1.00000
  O3 O 0.27207 0.52408 0.81583 1.00000
  O4 O 0.92643 0.79529 0.66229 1.00000
  O5 O 0.56166 0.83039 0.65496 1.00000
  O6 O 0.25283 0.17046 0.58039 1.00000
  O7 O 0.71902 0.43690 0.56771 1.00000
  O8 O 0.21902 0.56310 0.43229 1.00000
  O9 O 0.75283 0.82954 0.41961 1.00000
  O10 O 0.06166 0.16961 0.34504 1.00000
  O11 O 0.42643 0.20471 0.33771 1.00000
  O12 O 0.77207 0.47592 0.18417 1.00000
  O13 O 0.74990 0.07505 0.15454 1.00000
  O14 O 0.24911 0.66241 0.03975 1.00000
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