Na3AlMo2(PO7)2

Alexandria ALEX

Alex-ID: agm010728665 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na3AlMo2(PO7)2

Alex-ID

agm010728665

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

268.93

Å³

Cell a

5.3442

Cell b

5.5788

Cell c

9.6583

α angle

99.90

β angle

101.16

γ angle

102.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3AlMo2(PO7)2

3.00 · 13.6%

1.00 · 4.5%

2.00 · 9.1%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.0180

eV/atom

Formation energy

-2.5243

eV/atom

Corrected total energy

-165.1350

Raw total energy

-148.2409

Electronic Structure

Indirect band gap

2.7494

Direct band gap

2.8800

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E14_3_spg2

Decomposition

Na9Al3P8O29 Na2Mo2O7 NaMoPO6 AlPO4

Computed at

2024-04-23 03:36:47.247922

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: agm010728665).

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 agm010728665
data_agm010728665
_cell_length_a     5.34420
_cell_length_b     5.57878
_cell_length_c     9.65826
_cell_angle_alpha  99.89525
_cell_angle_beta   101.15793
_cell_angle_gamma  102.44752
_cell_volume       268.92712
_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 0.17987 0.37280 0.86278 1.00000
  Na2 Na 0.82013 0.62720 0.13722 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.48134 0.84418 0.34574 1.00000
  Mo2 Mo 0.51866 0.15582 0.65426 1.00000
  P1 P 0.13942 0.24313 0.17609 1.00000
  P2 P 0.86058 0.75687 0.82391 1.00000
  O1 O 0.64146 0.73397 0.91097 1.00000
  O2 O 0.13554 0.79361 0.92740 1.00000
  O3 O 0.35854 0.26603 0.08903 1.00000
  O4 O 0.33308 0.84498 0.53145 1.00000
  O5 O 0.52630 0.87405 0.16714 1.00000
  O6 O 0.86446 0.20639 0.07260 1.00000
  O7 O 0.17934 0.51357 0.27674 1.00000
  O8 O 0.85539 0.95871 0.73456 1.00000
  O9 O 0.28856 0.32629 0.61805 1.00000
  O10 O 0.82066 0.48643 0.72326 1.00000
  O11 O 0.47370 0.12595 0.83286 1.00000
  O12 O 0.71144 0.67371 0.38195 1.00000
  O13 O 0.66692 0.15502 0.46855 1.00000
  O14 O 0.14461 0.04129 0.26544 1.00000

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