NaCa(PO3)3

Alexandria ALEX

Alex-ID: agm003237404 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaCa(PO3)3

Alex-ID

agm003237404

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

364.44

Å³

Cell a

6.8198

Cell b

7.0529

Cell c

7.7635

α angle

83.72

β angle

81.37

γ angle

82.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa(PO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0033

eV/atom

Formation energy

-2.8624

eV/atom

Corrected total energy

-208.4951

Raw total energy

-195.8539

Electronic Structure

Indirect band gap

5.4384

Direct band gap

5.4801

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D9_30_spg2

Decomposition

NaCa(PO3)3

Computed at

2021-12-14 20:08:52.907082

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: agm003237404).

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 agm003237404
data_agm003237404
_cell_length_a     6.81983
_cell_length_b     7.05294
_cell_length_c     7.76354
_cell_angle_alpha  83.71866
_cell_angle_beta   81.36556
_cell_angle_gamma  82.42920
_cell_volume       364.44112
_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 0.46750 0.36571 0.33535 1.00000
  Na2 Na 0.53250 0.63429 0.66465 1.00000
  Ca1 Ca 0.01293 0.72634 0.64051 1.00000
  Ca2 Ca 0.98707 0.27366 0.35949 1.00000
  P1 P 0.83110 0.79857 0.27889 1.00000
  P2 P 0.16890 0.20143 0.72111 1.00000
  P3 P 0.81262 0.33753 0.94422 1.00000
  P4 P 0.18738 0.66247 0.05578 1.00000
  P5 P 0.61708 0.11942 0.71854 1.00000
  P6 P 0.38292 0.88058 0.28146 1.00000
  O1 O 0.09017 0.03874 0.65441 1.00000
  O2 O 0.90983 0.96126 0.34559 1.00000
  O3 O 0.37974 0.14202 0.78711 1.00000
  O4 O 0.62026 0.85798 0.21289 1.00000
  O5 O 0.16859 0.38053 0.59325 1.00000
  O6 O 0.83141 0.61947 0.40675 1.00000
  O7 O 0.04403 0.24372 0.90921 1.00000
  O8 O 0.95597 0.75628 0.09079 1.00000
  O9 O 0.76717 0.34296 0.13890 1.00000
  O10 O 0.23283 0.65704 0.86110 1.00000
  O11 O 0.78639 0.51806 0.82469 1.00000
  O12 O 0.21361 0.48194 0.17531 1.00000
  O13 O 0.69073 0.17505 0.89328 1.00000
  O14 O 0.30927 0.82495 0.10672 1.00000
  O15 O 0.66123 0.26891 0.56769 1.00000
  O16 O 0.33877 0.73109 0.43231 1.00000
  O17 O 0.68251 0.91127 0.69894 1.00000
  O18 O 0.31749 0.08873 0.30106 1.00000

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