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NaCrSn(PO4)3

Alexandria ALEX

Alex-ID: agm010950495 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
NaCrSn(PO4)3
Alex-ID
agm010950495
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
484.10
ų
Cell a
8.9668
Å
Cell b
8.9668
Å
Cell c
8.9668
Å
α angle
57.81
°
β angle
57.81
°
γ angle
57.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrSn(PO4)3
Na
2.00 · 5.6%
Cr
2.00 · 5.6%
Sn
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-2.4865
eV/atom
Corrected total energy
-270.8600
eV
Raw total energy
-249.9791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0408
Total magnetisation
3.9325
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

NaO8 CrPO4 NaSn2(PO4)3 NaCrP2O7 SnP2O7

Computed at

2025-02-02 13:52:32

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: agm010950495).

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 agm010950495
data_agm010950495
_cell_length_a     8.96678
_cell_length_b     8.96678
_cell_length_c     8.96678
_cell_angle_alpha  57.80546
_cell_angle_beta   57.80546
_cell_angle_gamma  57.80546
_cell_volume       484.10455
_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 0.50126 0.50126 0.50126 1.00000
  Na2 Na 0.00126 0.00126 0.00126 1.00000
  Cr1 Cr 0.64501 0.64501 0.64501 1.00000
  Cr2 Cr 0.14501 0.14501 0.14501 1.00000
  Sn1 Sn 0.35293 0.35293 0.35293 1.00000
  Sn2 Sn 0.85293 0.85293 0.85293 1.00000
  P1 P 0.03724 0.45607 0.75344 1.00000
  P2 P 0.75344 0.03724 0.45607 1.00000
  P3 P 0.45607 0.75344 0.03724 1.00000
  P4 P 0.25344 0.95607 0.53724 1.00000
  P5 P 0.53724 0.25344 0.95607 1.00000
  P6 P 0.95607 0.53724 0.25344 1.00000
  O1 O 0.87233 0.49069 0.71439 1.00000
  O2 O 0.71439 0.87233 0.49069 1.00000
  O3 O 0.49069 0.71439 0.87233 1.00000
  O4 O 0.21439 0.99069 0.37233 1.00000
  O5 O 0.37233 0.21439 0.99069 1.00000
  O6 O 0.99069 0.37233 0.21439 1.00000
  O7 O 0.11927 0.51776 0.28465 1.00000
  O8 O 0.28465 0.11927 0.51776 1.00000
  O9 O 0.51776 0.28465 0.11927 1.00000
  O10 O 0.78465 0.01776 0.61927 1.00000
  O11 O 0.61927 0.78465 0.01776 1.00000
  O12 O 0.01776 0.61927 0.78465 1.00000
  O13 O 0.77286 0.56015 0.42494 1.00000
  O14 O 0.42494 0.77286 0.56015 1.00000
  O15 O 0.56015 0.42494 0.77286 1.00000
  O16 O 0.92494 0.06015 0.27286 1.00000
  O17 O 0.27286 0.92494 0.06015 1.00000
  O18 O 0.06015 0.27286 0.92494 1.00000
  O19 O 0.22499 0.42965 0.58512 1.00000
  O20 O 0.58512 0.22499 0.42965 1.00000
  O21 O 0.42965 0.58512 0.22499 1.00000
  O22 O 0.08512 0.92965 0.72499 1.00000
  O23 O 0.72499 0.08512 0.92965 1.00000
  O24 O 0.92965 0.72499 0.08512 1.00000
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