Na3Ca4Pr3As6(O12F)2
Alexandria ALEXAlex-ID: agm010220629 · Space group: P1 (#1)
Basic Information
Formula
Na3Ca4Pr3As6(O12F)2
Alex-ID
agm010220629
Elements
6
Sites
84
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,205.05
ų
Cell a
9.8565
Å
Cell b
9.8332
Å
Cell c
14.2915
Å
α angle
89.92
°
β angle
90.49
°
γ angle
119.54
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3Ca4Pr3As6(O12F)2
Na
6.00 · 7.1%
Ca
8.00 · 9.5%
Pr
6.00 · 7.1%
As
12.00 · 14.3%
O
48.00 · 57.1%
F
4.00 · 4.8%
Energy & Stability
Energy above hull
0.0277
eV/atom
Formation energy
-2.7252
eV/atom
Corrected total energy
-581.0192
eV
Raw total energy
-547.3093
eV
Electronic Structure
Indirect band gap
3.9233
eV
Direct band gap
3.9326
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5668
μB
Additional Information
Prototype ID
A2B3C3D4E6F24_4_spg1
Decomposition
PrAsO4 NaCaAsO4 CaF2
Computed at
2024-09-06 20:36:47.249205
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: agm010220629).
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 agm010220629
data_agm010220629
_cell_length_a 9.85653
_cell_length_b 9.83316
_cell_length_c 14.29150
_cell_angle_alpha 89.91925
_cell_angle_beta 90.49219
_cell_angle_gamma 119.53947
_cell_volume 1205.04590
_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 0.32917 0.66984 0.75041 1.00000
Na2 Na 0.32621 0.66781 0.25102 1.00000
Na3 Na 0.75710 0.00893 0.87630 1.00000
Na4 Na 0.76143 0.00966 0.37445 1.00000
Na5 Na 0.67157 0.33485 0.76442 1.00000
Na6 Na 0.66560 0.33714 0.26518 1.00000
Ca1 Ca 0.74463 0.74948 0.64043 1.00000
Ca2 Ca 0.01459 0.25219 0.13493 1.00000
Ca3 Ca 0.24405 0.98946 0.63292 1.00000
Ca4 Ca 0.25305 0.99845 0.13458 1.00000
Ca5 Ca 0.99692 0.76363 0.87599 1.00000
Ca6 Ca 0.00077 0.76140 0.38108 1.00000
Ca7 Ca 0.24779 0.24583 0.87755 1.00000
Ca8 Ca 0.24741 0.24246 0.37430 1.00000
Pr1 Pr 0.75734 0.77547 0.14202 1.00000
Pr2 Pr 0.33236 0.66847 0.99960 1.00000
Pr3 Pr 0.33477 0.66889 0.49985 1.00000
Pr4 Pr 0.00918 0.23672 0.63523 1.00000
Pr5 Pr 0.66522 0.32940 0.51039 1.00000
Pr6 Pr 0.66352 0.33203 0.01024 1.00000
As1 As 0.60183 0.62980 0.88344 1.00000
As2 As 0.59686 0.62368 0.38561 1.00000
As3 As 0.37309 0.97383 0.87934 1.00000
As4 As 0.37209 0.97052 0.37965 1.00000
As5 As 0.02439 0.40181 0.88287 1.00000
As6 As 0.02215 0.39536 0.38005 1.00000
As7 As 0.97241 0.60319 0.63171 1.00000
As8 As 0.97251 0.60541 0.13207 1.00000
As9 As 0.63097 0.02753 0.63297 1.00000
As10 As 0.63016 0.02769 0.12740 1.00000
As11 As 0.39352 0.36879 0.63065 1.00000
As12 As 0.39812 0.37417 0.13262 1.00000
O1 O 0.70616 0.76800 0.80188 1.00000
O2 O 0.69831 0.76284 0.30296 1.00000
O3 O 0.61956 0.72112 0.99074 1.00000
O4 O 0.61377 0.71292 0.49232 1.00000
O5 O 0.40193 0.53108 0.86703 1.00000
O6 O 0.39740 0.52731 0.36710 1.00000
O7 O 0.31096 0.48703 0.62651 1.00000
O8 O 0.31343 0.48946 0.12745 1.00000
O9 O 0.51325 0.82929 0.62907 1.00000
O10 O 0.50760 0.82838 0.12729 1.00000
O11 O 0.47224 0.87139 0.87041 1.00000
O12 O 0.47422 0.87092 0.37305 1.00000
O13 O 0.10688 0.36583 0.98096 1.00000
O14 O 0.10064 0.36073 0.48150 1.00000
O15 O 0.07710 0.32242 0.79264 1.00000
O16 O 0.07469 0.31387 0.29212 1.00000
O17 O 0.12124 0.59723 0.37526 1.00000
O18 O 0.12320 0.60357 0.87673 1.00000
O19 O 0.27049 0.90050 0.98261 1.00000
O20 O 0.26246 0.89310 0.48074 1.00000
O21 O 0.17095 0.68798 0.62629 1.00000
O22 O 0.17032 0.68950 0.12647 1.00000
O23 O 0.23690 0.91933 0.79077 1.00000
O24 O 0.23747 0.91821 0.29072 1.00000
O25 O 0.77035 0.07624 0.71859 1.00000
O26 O 0.78048 0.04841 0.19907 1.00000
O27 O 0.82923 0.32995 0.88623 1.00000
O28 O 0.82562 0.31965 0.38388 1.00000
O29 O 0.74525 0.11172 0.53485 1.00000
O30 O 0.71770 0.10732 0.02240 1.00000
O31 O 0.88190 0.40110 0.63960 1.00000
O32 O 0.87998 0.40386 0.13611 1.00000
O33 O 0.92003 0.68318 0.72045 1.00000
O34 O 0.91998 0.68442 0.22289 1.00000
O35 O 0.88757 0.62967 0.53176 1.00000
O36 O 0.88941 0.64633 0.03593 1.00000
O37 O 0.52424 0.12374 0.64115 1.00000
O38 O 0.53362 0.12919 0.15230 1.00000
O39 O 0.48185 0.17365 0.88129 1.00000
O40 O 0.48409 0.16923 0.38497 1.00000
O41 O 0.67751 0.50668 0.88755 1.00000
O42 O 0.67267 0.50084 0.38756 1.00000
O43 O 0.59129 0.46641 0.65093 1.00000
O44 O 0.59866 0.48048 0.14715 1.00000
O45 O 0.37221 0.26791 0.52761 1.00000
O46 O 0.37682 0.27006 0.03033 1.00000
O47 O 0.27797 0.22440 0.70876 1.00000
O48 O 0.30548 0.23358 0.21557 1.00000
F1 F 0.99077 0.98592 0.61768 1.00000
F2 F 0.01116 0.99524 0.11735 1.00000
F3 F 0.02986 0.00555 0.39634 1.00000
F4 F 0.03235 0.00935 0.89540 1.00000
