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NaAl3(PO7)2

Alexandria ALEX

Alex-ID: agm006225072 · Space group: P4_12_12 (#92)

Alexandria Database API

Basic Information

Formula
NaAl3(PO7)2
Alex-ID
agm006225072
Elements
4
Sites
80
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
1,016.84
ų
Cell a
7.1635
Å
Cell b
7.1635
Å
Cell c
19.8153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl3(PO7)2
Na
4.00 · 5.0%
Al
12.00 · 15.0%
P
8.00 · 10.0%
O
56.00 · 70.0%

Energy & Stability

Energy above hull
0.4453
eV/atom
Formation energy
-2.1279
eV/atom
Corrected total energy
-541.3934
eV
Raw total energy
-502.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
22.1672
Total magnetisation
32.0029
μB

Additional Information

Prototype ID

AB2C3D14_10_spg92

Decomposition

Na2O9 AlPO4 Al2O3

Computed at

2024-10-30 00:16:18

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: agm006225072).

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 agm006225072
data_agm006225072
_cell_length_a     7.16352
_cell_length_b     7.16352
_cell_length_c     19.81528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1016.84206
_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 0.87987 0.12013 0.25000 1.00000
  Na2 Na 0.12013 0.87987 0.75000 1.00000
  Na3 Na 0.62013 0.62013 0.00000 1.00000
  Na4 Na 0.37987 0.37987 0.50000 1.00000
  Al1 Al 0.91008 0.40729 0.48148 1.00000
  Al2 Al 0.08992 0.59271 0.98148 1.00000
  Al3 Al 0.90729 0.58992 0.23148 1.00000
  Al4 Al 0.09271 0.41008 0.73148 1.00000
  Al5 Al 0.59271 0.08992 0.01852 1.00000
  Al6 Al 0.40729 0.91008 0.51852 1.00000
  Al7 Al 0.58992 0.90729 0.76852 1.00000
  Al8 Al 0.41008 0.09271 0.26852 1.00000
  Al9 Al 0.61089 0.38911 0.75000 1.00000
  Al10 Al 0.38911 0.61089 0.25000 1.00000
  Al11 Al 0.88911 0.88911 0.50000 1.00000
  Al12 Al 0.11089 0.11089 0.00000 1.00000
  P1 P 0.64096 0.13493 0.40620 1.00000
  P2 P 0.35904 0.86507 0.90620 1.00000
  P3 P 0.63493 0.85904 0.15620 1.00000
  P4 P 0.36507 0.14096 0.65620 1.00000
  P5 P 0.86507 0.35904 0.09380 1.00000
  P6 P 0.13493 0.64096 0.59380 1.00000
  P7 P 0.85904 0.63493 0.84380 1.00000
  P8 P 0.14096 0.36507 0.34380 1.00000
  O1 O 0.47018 0.08264 0.44933 1.00000
  O2 O 0.52982 0.91736 0.94933 1.00000
  O3 O 0.58264 0.02982 0.19933 1.00000
  O4 O 0.41736 0.97018 0.69933 1.00000
  O5 O 0.91736 0.52982 0.05067 1.00000
  O6 O 0.08264 0.47018 0.55067 1.00000
  O7 O 0.02982 0.58264 0.80067 1.00000
  O8 O 0.97018 0.41736 0.30067 1.00000
  O9 O 0.81404 0.00534 0.41882 1.00000
  O10 O 0.18596 0.99466 0.91882 1.00000
  O11 O 0.50534 0.68596 0.16882 1.00000
  O12 O 0.49466 0.31404 0.66882 1.00000
  O13 O 0.99466 0.18596 0.08118 1.00000
  O14 O 0.00534 0.81404 0.58118 1.00000
  O15 O 0.68596 0.50534 0.83118 1.00000
  O16 O 0.31404 0.49466 0.33118 1.00000
  O17 O 0.70214 0.33755 0.42459 1.00000
  O18 O 0.29786 0.66245 0.92459 1.00000
  O19 O 0.83755 0.79786 0.17459 1.00000
  O20 O 0.16245 0.20214 0.67459 1.00000
  O21 O 0.66245 0.29786 0.07541 1.00000
  O22 O 0.33755 0.70214 0.57541 1.00000
  O23 O 0.79786 0.83755 0.82541 1.00000
  O24 O 0.20214 0.16245 0.32541 1.00000
  O25 O 0.60088 0.12425 0.33023 1.00000
  O26 O 0.39912 0.87575 0.83023 1.00000
  O27 O 0.62425 0.89912 0.08023 1.00000
  O28 O 0.37575 0.10088 0.58023 1.00000
  O29 O 0.87575 0.39912 0.16977 1.00000
  O30 O 0.12425 0.60088 0.66977 1.00000
  O31 O 0.89912 0.62425 0.91977 1.00000
  O32 O 0.10088 0.37575 0.41977 1.00000
  O33 O 0.63368 0.15584 0.78741 1.00000
  O34 O 0.36632 0.84416 0.28741 1.00000
  O35 O 0.65584 0.86632 0.53741 1.00000
  O36 O 0.34416 0.13368 0.03741 1.00000
  O37 O 0.84416 0.36632 0.71259 1.00000
  O38 O 0.15584 0.63368 0.21259 1.00000
  O39 O 0.86632 0.65584 0.46259 1.00000
  O40 O 0.13368 0.34416 0.96259 1.00000
  O41 O 0.69516 0.44734 0.53499 1.00000
  O42 O 0.30484 0.55266 0.03499 1.00000
  O43 O 0.94734 0.80484 0.28499 1.00000
  O44 O 0.05266 0.19516 0.78499 1.00000
  O45 O 0.55266 0.30484 0.96501 1.00000
  O46 O 0.44734 0.69516 0.46501 1.00000
  O47 O 0.80484 0.94734 0.71501 1.00000
  O48 O 0.19516 0.05266 0.21501 1.00000
  O49 O 0.91565 0.15158 0.51279 1.00000
  O50 O 0.08435 0.84842 0.01279 1.00000
  O51 O 0.65158 0.58435 0.26279 1.00000
  O52 O 0.34842 0.41565 0.76279 1.00000
  O53 O 0.84842 0.08435 0.98721 1.00000
  O54 O 0.15158 0.91565 0.48721 1.00000
  O55 O 0.58435 0.65158 0.73721 1.00000
  O56 O 0.41565 0.34842 0.23721 1.00000
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