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Na3InMo2(PO7)2

Alexandria ALEX

Alex-ID: agm010737993 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na3InMo2(PO7)2
Alex-ID
agm010737993
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.63
ų
Cell a
5.6132
Å
Cell b
5.8237
Å
Cell c
9.9423
Å
α angle
102.15
°
β angle
98.93
°
γ angle
104.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3InMo2(PO7)2
Na
3.00 · 13.6%
In
1.00 · 4.5%
Mo
2.00 · 9.1%
P
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-2.3629
eV/atom
Corrected total energy
-160.6075
eV
Raw total energy
-143.7135
eV

Electronic Structure

Indirect band gap
2.7258
eV
Direct band gap
2.7258
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E14_3_spg2

Decomposition

NaInP2O7 Na2Mo2O7

Computed at

2024-07-24 13:16:52.791009

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: agm010737993).

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 agm010737993
data_agm010737993
_cell_length_a     5.61322
_cell_length_b     5.82367
_cell_length_c     9.94225
_cell_angle_alpha  102.15182
_cell_angle_beta   98.92951
_cell_angle_gamma  104.76959
_cell_volume       299.63284
_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 0.14117 0.33850 0.86173 1.00000
  Na2 Na 0.85883 0.66150 0.13827 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50496 0.82398 0.35889 1.00000
  Mo2 Mo 0.49504 0.17602 0.64111 1.00000
  P1 P 0.13627 0.26513 0.17402 1.00000
  P2 P 0.86373 0.73487 0.82598 1.00000
  O1 O 0.64867 0.70738 0.91010 1.00000
  O2 O 0.11297 0.75025 0.92835 1.00000
  O3 O 0.35133 0.29262 0.08990 1.00000
  O4 O 0.33003 0.85200 0.52638 1.00000
  O5 O 0.53406 0.86990 0.18870 1.00000
  O6 O 0.88703 0.24975 0.07165 1.00000
  O7 O 0.19222 0.52887 0.28503 1.00000
  O8 O 0.88411 0.93538 0.75006 1.00000
  O9 O 0.27645 0.33054 0.60981 1.00000
  O10 O 0.80778 0.47113 0.71497 1.00000
  O11 O 0.46594 0.13010 0.81130 1.00000
  O12 O 0.72355 0.66946 0.39019 1.00000
  O13 O 0.66997 0.14800 0.47362 1.00000
  O14 O 0.11589 0.06462 0.24994 1.00000
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