Pr6Sb4(SeO4)3
Alexandria ALEXAlex-ID: agm017009449 · Space group: Fd-3m (#227)
Basic Information
Formula
Pr6Sb4(SeO4)3
Alex-ID
agm017009449
Elements
4
Sites
50
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
917.55
ų
Cell a
10.9070
Å
Cell b
10.9070
Å
Cell c
10.9070
Å
α angle
119.99
°
β angle
119.99
°
γ angle
90.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sb4(SeO4)3
Pr
12.00 · 24.0%
Sb
8.00 · 16.0%
Se
6.00 · 12.0%
O
24.00 · 48.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7405
eV/atom
Corrected total energy
-367.3528
eV
Raw total energy
-350.4979
eV
Electronic Structure
Indirect band gap
1.0802
eV
Direct band gap
1.0802
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6D12_0_spg122
Decomposition
Pr6Sb4(SeO4)3
Computed at
2024-12-22 17:45:43
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: agm017009449).
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 agm017009449
data_agm017009449
_cell_length_a 10.90696
_cell_length_b 10.90696
_cell_length_c 10.90696
_cell_angle_alpha 119.99481
_cell_angle_beta 119.99481
_cell_angle_gamma 90.00899
_cell_volume 917.55177
_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
Pr1 Pr 0.30170 0.30155 0.60316 1.00000
Pr2 Pr 0.69845 0.30161 0.00015 1.00000
Pr3 Pr 0.05155 0.55170 0.10316 1.00000
Pr4 Pr 0.44830 0.55147 0.49985 1.00000
Pr5 Pr 0.30147 0.69830 0.99985 1.00000
Pr6 Pr 0.69839 0.69853 0.39684 1.00000
Pr7 Pr 0.05161 0.94845 0.50015 1.00000
Pr8 Pr 0.44853 0.94839 0.89684 1.00000
Pr9 Pr 0.05143 0.55143 0.50000 1.00000
Pr10 Pr 0.30143 0.30143 0.00000 1.00000
Pr11 Pr 0.69857 0.69857 0.00000 1.00000
Pr12 Pr 0.44857 0.94857 0.50000 1.00000
Sb1 Sb 0.08832 0.26518 0.17683 1.00000
Sb2 Sb 0.01518 0.33832 0.67683 1.00000
Sb3 Sb 0.66149 0.33835 0.32317 1.00000
Sb4 Sb 0.08835 0.91149 0.82317 1.00000
Sb5 Sb 0.66165 0.98482 0.32314 1.00000
Sb6 Sb 0.73482 0.91165 0.82314 1.00000
Sb7 Sb 0.08851 0.91168 0.17686 1.00000
Sb8 Sb 0.66168 0.33851 0.67686 1.00000
Se1 Se 0.25000 0.75000 0.50000 1.00000
Se2 Se 0.50000 0.50000 0.00000 1.00000
Se3 Se 0.37500 0.12553 0.25053 1.00000
Se4 Se 0.87553 0.62500 0.75053 1.00000
Se5 Se 0.87500 0.12447 0.74947 1.00000
Se6 Se 0.87447 0.12500 0.24947 1.00000
O1 O 0.15725 0.47036 0.68666 1.00000
O2 O 0.78370 0.47060 0.31334 1.00000
O3 O 0.22036 0.40725 0.18666 1.00000
O4 O 0.22060 0.03370 0.81334 1.00000
O5 O 0.59275 0.77940 0.81311 1.00000
O6 O 0.96630 0.77964 0.18689 1.00000
O7 O 0.52940 0.84275 0.31311 1.00000
O8 O 0.52964 0.21630 0.68689 1.00000
O9 O 0.22043 0.40715 0.44105 1.00000
O10 O 0.96611 0.40723 0.18673 1.00000
O11 O 0.15715 0.47043 0.94105 1.00000
O12 O 0.52938 0.47050 0.31327 1.00000
O13 O 0.22050 0.77938 0.81327 1.00000
O14 O 0.96609 0.77938 0.55895 1.00000
O15 O 0.15723 0.21611 0.68673 1.00000
O16 O 0.52938 0.21609 0.05895 1.00000
O17 O 0.52950 0.84277 0.05887 1.00000
O18 O 0.78391 0.84285 0.31329 1.00000
O19 O 0.59277 0.77950 0.55887 1.00000
O20 O 0.22062 0.77957 0.18671 1.00000
O21 O 0.52957 0.47062 0.68671 1.00000
O22 O 0.78389 0.47062 0.94113 1.00000
O23 O 0.59285 0.03391 0.81329 1.00000
O24 O 0.22062 0.03389 0.44113 1.00000
