Sc2P4O13
Alexandria ALEXAlex-ID: agm007911030 · Space group: P2_1/c (#14)
Basic Information
Formula
Sc2P4O13
Alex-ID
agm007911030
Elements
3
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,044.25
ų
Cell a
8.6136
Å
Cell b
9.2599
Å
Cell c
13.6985
Å
α angle
90.00
°
β angle
107.11
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc2P4O13
Sc
8.00 · 10.5%
P
16.00 · 21.1%
O
52.00 · 68.4%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-3.0954
eV/atom
Corrected total energy
-630.2860
eV
Raw total energy
-593.7669
eV
Electronic Structure
Indirect band gap
4.5402
eV
Direct band gap
4.5406
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C13_9_spg14
Decomposition
Sc(PO3)3 ScPO4
Computed at
2025-01-08 09:46:37
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: agm007911030).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007911030
data_agm007911030
_cell_length_a 8.61362
_cell_length_b 9.25989
_cell_length_c 13.69853
_cell_angle_alpha 90.00000
_cell_angle_beta 107.11063
_cell_angle_gamma 90.00000
_cell_volume 1044.25005
_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
Sc1 Sc 0.46797 0.00249 0.27682 1.00000
Sc2 Sc 0.46797 0.49751 0.77682 1.00000
Sc3 Sc 0.05674 0.99988 0.26719 1.00000
Sc4 Sc 0.94326 0.49988 0.23281 1.00000
Sc5 Sc 0.05674 0.50012 0.76719 1.00000
Sc6 Sc 0.94326 0.00012 0.73281 1.00000
Sc7 Sc 0.53203 0.50249 0.22318 1.00000
Sc8 Sc 0.53203 0.99751 0.72318 1.00000
P1 P 0.34441 0.23882 0.06628 1.00000
P2 P 0.20889 0.73255 0.15781 1.00000
P3 P 0.28834 0.29869 0.34191 1.00000
P4 P 0.34441 0.26118 0.56628 1.00000
P5 P 0.99015 0.24543 0.06283 1.00000
P6 P 0.20889 0.76745 0.65781 1.00000
P7 P 0.28834 0.20131 0.84191 1.00000
P8 P 0.00985 0.74543 0.43717 1.00000
P9 P 0.99015 0.25457 0.56283 1.00000
P10 P 0.71166 0.79869 0.15809 1.00000
P11 P 0.79111 0.23255 0.34219 1.00000
P12 P 0.00985 0.75457 0.93717 1.00000
P13 P 0.65559 0.73882 0.43372 1.00000
P14 P 0.71166 0.70131 0.65809 1.00000
P15 P 0.79111 0.26745 0.84219 1.00000
P16 P 0.65559 0.76118 0.93372 1.00000
O1 O 0.44789 0.37228 0.09395 1.00000
O2 O 0.37883 0.11640 0.14100 1.00000
O3 O 0.36234 0.65447 0.15602 1.00000
O4 O 0.40020 0.37677 0.29273 1.00000
O5 O 0.44789 0.12772 0.59395 1.00000
O6 O 0.36477 0.32555 0.46290 1.00000
O7 O 0.15692 0.28923 0.03805 1.00000
O8 O 0.24494 0.86862 0.22733 1.00000
O9 O 0.28362 0.13175 0.32594 1.00000
O10 O 0.37883 0.38360 0.64100 1.00000
O11 O 0.12624 0.80216 0.04595 1.00000
O12 O 0.36234 0.84553 0.65602 1.00000
O13 O 0.40020 0.12323 0.79273 1.00000
O14 O 0.08704 0.63341 0.18318 1.00000
O15 O 0.01885 0.11433 0.12984 1.00000
O16 O 0.11877 0.36192 0.31153 1.00000
O17 O 0.36477 0.17445 0.96290 1.00000
O18 O 0.15692 0.21077 0.53805 1.00000
O19 O 0.24494 0.63138 0.72733 1.00000
O20 O 0.28362 0.36825 0.82594 1.00000
O21 O 0.07780 0.87789 0.40093 1.00000
O22 O 0.12624 0.69784 0.54595 1.00000
O23 O 0.92220 0.37789 0.09907 1.00000
O24 O 0.88123 0.86192 0.18847 1.00000
O25 O 0.98115 0.61433 0.37016 1.00000
O26 O 0.08704 0.86659 0.68318 1.00000
O27 O 0.91296 0.13341 0.31682 1.00000
O28 O 0.01885 0.38567 0.62984 1.00000
O29 O 0.11877 0.13808 0.81153 1.00000
O30 O 0.07780 0.62211 0.90093 1.00000
O31 O 0.87376 0.30216 0.45405 1.00000
O32 O 0.92220 0.12211 0.59907 1.00000
O33 O 0.71638 0.63175 0.17406 1.00000
O34 O 0.75506 0.36862 0.27267 1.00000
O35 O 0.84308 0.78923 0.46195 1.00000
O36 O 0.63523 0.82555 0.03710 1.00000
O37 O 0.88123 0.63808 0.68847 1.00000
O38 O 0.98115 0.88567 0.87016 1.00000
O39 O 0.91296 0.36659 0.81682 1.00000
O40 O 0.59980 0.87677 0.20727 1.00000
O41 O 0.63766 0.15447 0.34398 1.00000
O42 O 0.87376 0.19784 0.95405 1.00000
O43 O 0.62117 0.61640 0.35900 1.00000
O44 O 0.71638 0.86825 0.67406 1.00000
O45 O 0.75506 0.13138 0.77267 1.00000
O46 O 0.84308 0.71077 0.96195 1.00000
O47 O 0.63523 0.67445 0.53710 1.00000
O48 O 0.55211 0.87228 0.40605 1.00000
O49 O 0.59980 0.62323 0.70727 1.00000
O50 O 0.63766 0.34553 0.84398 1.00000
O51 O 0.62117 0.88360 0.85900 1.00000
O52 O 0.55211 0.62772 0.90605 1.00000
