Sr13Pr6F43
Alexandria ALEXAlex-ID: agm008123725 · Space group: R3 (#146)
Basic Information
Formula
Sr13Pr6F43
Alex-ID
agm008123725
Elements
3
Sites
62
Space group
R3 (#146)
Crystal system
trigonal
Volume
965.26
ų
Cell a
10.9525
Å
Cell b
10.9525
Å
Cell c
10.9525
Å
α angle
110.64
°
β angle
110.64
°
γ angle
110.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr13Pr6F43
Sr
13.00 · 21.0%
Pr
6.00 · 9.7%
F
43.00 · 69.4%
Energy & Stability
Energy above hull
0.0129
eV/atom
Formation energy
-4.2842
eV/atom
Corrected total energy
-377.3721
eV
Raw total energy
-377.3721
eV
Electronic Structure
Indirect band gap
0.5637
eV
Direct band gap
0.6662
eV
DOS at Fermi level
0.0777
Total magnetisation
1.0008
μB
Additional Information
Prototype ID
A6B13C43_0_spg146
Decomposition
PrF3 Pr SrF2
Computed at
2024-11-09 21:11:45.353493
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: agm008123725).
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 agm008123725
data_agm008123725
_cell_length_a 10.95248
_cell_length_b 10.95248
_cell_length_c 10.95248
_cell_angle_alpha 110.63717
_cell_angle_beta 110.63717
_cell_angle_gamma 110.63717
_cell_volume 965.26102
_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
Sr1 Sr 0.12390 0.91666 0.42614 1.00000
Sr2 Sr 0.55786 0.86461 0.07094 1.00000
Sr3 Sr 0.39154 0.76055 0.33601 1.00000
Sr4 Sr 0.23517 0.65755 0.59992 1.00000
Sr5 Sr 0.65755 0.59992 0.23517 1.00000
Sr6 Sr 0.07094 0.55786 0.86461 1.00000
Sr7 Sr 0.46597 0.46597 0.46597 1.00000
Sr8 Sr 0.91666 0.42614 0.12390 1.00000
Sr9 Sr 0.33601 0.39154 0.76055 1.00000
Sr10 Sr 0.76055 0.33601 0.39154 1.00000
Sr11 Sr 0.59992 0.23517 0.65755 1.00000
Sr12 Sr 0.42614 0.12390 0.91666 1.00000
Sr13 Sr 0.86461 0.07094 0.55786 1.00000
Pr1 Pr 0.69111 0.96470 0.80325 1.00000
Pr2 Pr 0.19046 0.30053 0.03233 1.00000
Pr3 Pr 0.96470 0.80325 0.69111 1.00000
Pr4 Pr 0.03233 0.19046 0.30053 1.00000
Pr5 Pr 0.80325 0.69111 0.96470 1.00000
Pr6 Pr 0.30053 0.03233 0.19046 1.00000
F1 F 0.07789 0.81010 0.11682 1.00000
F2 F 0.35979 0.98578 0.40212 1.00000
F3 F 0.33613 0.81140 0.12030 1.00000
F4 F 0.18303 0.87202 0.64953 1.00000
F5 F 0.90493 0.92121 0.20168 1.00000
F6 F 0.61996 0.83129 0.29945 1.00000
F7 F 0.16757 0.69287 0.37391 1.00000
F8 F 0.20168 0.90493 0.92121 1.00000
F9 F 0.47147 0.90802 0.84012 1.00000
F10 F 0.15072 0.51774 0.08591 1.00000
F11 F 0.58981 0.62730 0.01033 1.00000
F12 F 0.46438 0.71742 0.56481 1.00000
F13 F 0.78169 0.87802 0.64063 1.00000
F14 F 0.01033 0.58981 0.62730 1.00000
F15 F 0.90802 0.84012 0.47147 1.00000
F16 F 0.43239 0.54415 0.26486 1.00000
F17 F 0.87202 0.64953 0.18303 1.00000
F18 F 0.64063 0.78169 0.87802 1.00000
F19 F 0.29945 0.61996 0.83129 1.00000
F20 F 0.17700 0.38104 0.25942 1.00000
F21 F 0.71742 0.56481 0.46438 1.00000
F22 F 0.26486 0.43239 0.54415 1.00000
F23 F 0.87802 0.64063 0.78169 1.00000
F24 F 0.69287 0.37391 0.16757 1.00000
F25 F 0.38104 0.25942 0.17700 1.00000
F26 F 0.12030 0.33613 0.81140 1.00000
F27 F 0.09052 0.09052 0.09052 1.00000
F28 F 0.56481 0.46438 0.71742 1.00000
F29 F 0.08591 0.15072 0.51774 1.00000
F30 F 0.98578 0.40212 0.35979 1.00000
F31 F 0.25942 0.17700 0.38104 1.00000
F32 F 0.54415 0.26486 0.43239 1.00000
F33 F 0.40212 0.35979 0.98578 1.00000
F34 F 0.84012 0.47147 0.90802 1.00000
F35 F 0.51774 0.08591 0.15072 1.00000
F36 F 0.81010 0.11682 0.07789 1.00000
F37 F 0.83129 0.29945 0.61996 1.00000
F38 F 0.37391 0.16757 0.69287 1.00000
F39 F 0.11682 0.07789 0.81010 1.00000
F40 F 0.81140 0.12030 0.33613 1.00000
F41 F 0.64953 0.18303 0.87202 1.00000
F42 F 0.62730 0.01033 0.58981 1.00000
F43 F 0.92121 0.20168 0.90493 1.00000
