Na3Pr(AsO4)2
Alexandria ALEXAlex-ID: agm011663271 · Space group: C2/c (#15)
Basic Information
Formula
Na3Pr(AsO4)2
Alex-ID
agm011663271
Elements
4
Sites
84
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,206.49
ų
Cell a
15.0997
Å
Cell b
15.0997
Å
Cell c
14.4116
Å
α angle
88.28
°
β angle
88.28
°
γ angle
21.55
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3Pr(AsO4)2
Na
18.00 · 21.4%
Pr
6.00 · 7.1%
As
12.00 · 14.3%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0070
eV/atom
Formation energy
-2.3645
eV/atom
Corrected total energy
-544.8553
eV
Raw total energy
-511.1454
eV
Electronic Structure
Indirect band gap
3.5566
eV
Direct band gap
3.5566
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_60_spg2
Decomposition
PrAsO4 Na3AsO4
Computed at
2024-07-05 13:51:12.771739
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: agm011663271).
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 agm011663271
data_agm011663271
_cell_length_a 15.09970
_cell_length_b 15.09970
_cell_length_c 14.41156
_cell_angle_alpha 88.27568
_cell_angle_beta 88.27568
_cell_angle_gamma 21.55220
_cell_volume 1206.48604
_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 0.83133 0.86018 0.27232 1.00000
Na2 Na 0.99850 0.10253 0.08038 1.00000
Na3 Na 0.68159 0.75611 0.17269 1.00000
Na4 Na 0.75611 0.68159 0.67269 1.00000
Na5 Na 0.89747 0.00150 0.41962 1.00000
Na6 Na 0.24389 0.31841 0.32731 1.00000
Na7 Na 0.10253 0.99850 0.58038 1.00000
Na8 Na 0.64707 0.59504 0.34781 1.00000
Na9 Na 0.13982 0.16867 0.22768 1.00000
Na10 Na 0.35293 0.40496 0.65219 1.00000
Na11 Na 0.31841 0.24389 0.82731 1.00000
Na12 Na 0.16867 0.13982 0.72768 1.00000
Na13 Na 0.40496 0.35293 0.15219 1.00000
Na14 Na 0.50000 0.50000 0.00000 1.00000
Na15 Na 0.86018 0.83133 0.77232 1.00000
Na16 Na 0.00150 0.89747 0.91962 1.00000
Na17 Na 0.59504 0.64707 0.84781 1.00000
Na18 Na 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.88097 0.77128 0.01968 1.00000
Pr2 Pr 0.77128 0.88097 0.51968 1.00000
Pr3 Pr 0.11903 0.22872 0.98032 1.00000
Pr4 Pr 0.40996 0.59004 0.25000 1.00000
Pr5 Pr 0.59004 0.40996 0.75000 1.00000
Pr6 Pr 0.22872 0.11903 0.48032 1.00000
As1 As 0.57600 0.64429 0.09943 1.00000
As2 As 0.42400 0.35571 0.90057 1.00000
As3 As 0.09339 0.02213 0.84593 1.00000
As4 As 0.02213 0.09339 0.34593 1.00000
As5 As 0.71982 0.73830 0.89858 1.00000
As6 As 0.35571 0.42400 0.40057 1.00000
As7 As 0.64429 0.57600 0.59943 1.00000
As8 As 0.97787 0.90661 0.65407 1.00000
As9 As 0.28018 0.26170 0.10142 1.00000
As10 As 0.73830 0.71982 0.39858 1.00000
As11 As 0.26170 0.28018 0.60142 1.00000
As12 As 0.90661 0.97787 0.15407 1.00000
O1 O 0.62731 0.28916 0.14902 1.00000
O2 O 0.14627 0.08282 0.86897 1.00000
O3 O 0.71084 0.37269 0.35098 1.00000
O4 O 0.29031 0.95192 0.07830 1.00000
O5 O 0.17932 0.24808 0.62355 1.00000
O6 O 0.24808 0.17932 0.12355 1.00000
O7 O 0.77571 0.66539 0.01436 1.00000
O8 O 0.70969 0.04808 0.92170 1.00000
O9 O 0.25047 0.50551 0.00056 1.00000
O10 O 0.11152 0.84066 0.08264 1.00000
O11 O 0.56646 0.02503 0.13351 1.00000
O12 O 0.75192 0.82068 0.87645 1.00000
O13 O 0.33461 0.22429 0.48564 1.00000
O14 O 0.03020 0.86358 0.26346 1.00000
O15 O 0.28916 0.62731 0.64902 1.00000
O16 O 0.42627 0.29080 0.31107 1.00000
O17 O 0.85373 0.91718 0.13103 1.00000
O18 O 0.43354 0.97497 0.86649 1.00000
O19 O 0.04808 0.70969 0.42170 1.00000
O20 O 0.51375 0.07632 0.66236 1.00000
O21 O 0.43059 0.46295 0.87926 1.00000
O22 O 0.07632 0.51375 0.16236 1.00000
O23 O 0.84066 0.11152 0.58264 1.00000
O24 O 0.22429 0.33461 0.98564 1.00000
O25 O 0.74953 0.49449 0.99944 1.00000
O26 O 0.92368 0.48625 0.83764 1.00000
O27 O 0.97497 0.43354 0.36649 1.00000
O28 O 0.29080 0.42627 0.81107 1.00000
O29 O 0.48625 0.92368 0.33764 1.00000
O30 O 0.53705 0.56941 0.62074 1.00000
O31 O 0.02503 0.56646 0.63351 1.00000
O32 O 0.08282 0.14627 0.36897 1.00000
O33 O 0.49449 0.74953 0.49944 1.00000
O34 O 0.66539 0.77571 0.51436 1.00000
O35 O 0.82068 0.75192 0.37645 1.00000
O36 O 0.96980 0.13642 0.73654 1.00000
O37 O 0.91718 0.85373 0.63103 1.00000
O38 O 0.15934 0.88848 0.41736 1.00000
O39 O 0.88848 0.15934 0.91736 1.00000
O40 O 0.57373 0.70920 0.68893 1.00000
O41 O 0.95192 0.29031 0.57830 1.00000
O42 O 0.46295 0.43059 0.37926 1.00000
O43 O 0.86358 0.03020 0.76346 1.00000
O44 O 0.70920 0.57373 0.18893 1.00000
O45 O 0.56941 0.53705 0.12074 1.00000
O46 O 0.13642 0.96980 0.23654 1.00000
O47 O 0.50551 0.25047 0.50056 1.00000
O48 O 0.37269 0.71084 0.85098 1.00000
