Sr2P2O7
Alexandria ALEXAlex-ID: agm011780183 · Space group: P4_1 (#76)
Basic Information
Formula
Sr2P2O7
Alex-ID
agm011780183
Elements
3
Sites
88
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
1,255.31
ų
Cell a
7.0486
Å
Cell b
7.0486
Å
Cell c
25.2664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2P2O7
Sr
16.00 · 18.2%
P
16.00 · 18.2%
O
56.00 · 63.6%
Energy & Stability
Energy above hull
0.0070
eV/atom
Formation energy
-3.2318
eV/atom
Corrected total energy
-675.6495
eV
Raw total energy
-636.3212
eV
Electronic Structure
Indirect band gap
5.2414
eV
Direct band gap
5.2647
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A2B2C7_15_spg76
Decomposition
Sr2P2O7
Computed at
2024-09-23 10:23:33.013024
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: agm011780183).
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 agm011780183
data_agm011780183
_cell_length_a 7.04861
_cell_length_b 7.04861
_cell_length_c 25.26641
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1255.30879
_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 0.27821 0.79607 0.99977 1.00000
Sr2 Sr 0.72179 0.20393 0.49977 1.00000
Sr3 Sr 0.20393 0.27821 0.24977 1.00000
Sr4 Sr 0.79607 0.72179 0.74977 1.00000
Sr5 Sr 0.04869 0.68407 0.14541 1.00000
Sr6 Sr 0.95131 0.31593 0.64541 1.00000
Sr7 Sr 0.31593 0.04869 0.39541 1.00000
Sr8 Sr 0.68407 0.95131 0.89541 1.00000
Sr9 Sr 0.85183 0.40281 0.00152 1.00000
Sr10 Sr 0.14817 0.59719 0.50152 1.00000
Sr11 Sr 0.59719 0.85183 0.25152 1.00000
Sr12 Sr 0.40281 0.14817 0.75152 1.00000
Sr13 Sr 0.63117 0.29323 0.14097 1.00000
Sr14 Sr 0.36883 0.70677 0.64097 1.00000
Sr15 Sr 0.70677 0.63117 0.39097 1.00000
Sr16 Sr 0.29323 0.36883 0.89097 1.00000
P1 P 0.35864 0.27227 0.01670 1.00000
P2 P 0.64136 0.72773 0.51670 1.00000
P3 P 0.72773 0.35864 0.26670 1.00000
P4 P 0.27227 0.64136 0.76670 1.00000
P5 P 0.11932 0.21835 0.11443 1.00000
P6 P 0.88068 0.78165 0.61443 1.00000
P7 P 0.78165 0.11932 0.36443 1.00000
P8 P 0.21835 0.88068 0.86443 1.00000
P9 P 0.78216 0.86250 0.02046 1.00000
P10 P 0.21784 0.13750 0.52046 1.00000
P11 P 0.13750 0.78216 0.27046 1.00000
P12 P 0.86250 0.21784 0.77046 1.00000
P13 P 0.54756 0.80884 0.11926 1.00000
P14 P 0.45244 0.19116 0.61926 1.00000
P15 P 0.19116 0.54756 0.36926 1.00000
P16 P 0.80884 0.45244 0.86926 1.00000
O1 O 0.38990 0.12634 0.97243 1.00000
O2 O 0.61010 0.87366 0.47243 1.00000
O3 O 0.87366 0.38990 0.22243 1.00000
O4 O 0.12634 0.61010 0.72243 1.00000
O5 O 0.23509 0.43627 0.99569 1.00000
O6 O 0.76491 0.56373 0.49569 1.00000
O7 O 0.56373 0.23509 0.24569 1.00000
O8 O 0.43627 0.76491 0.74569 1.00000
O9 O 0.53778 0.33810 0.04490 1.00000
O10 O 0.46222 0.66190 0.54490 1.00000
O11 O 0.66190 0.53778 0.29490 1.00000
O12 O 0.33810 0.46222 0.79490 1.00000
O13 O 0.23140 0.15236 0.06006 1.00000
O14 O 0.76860 0.84764 0.56006 1.00000
O15 O 0.84764 0.23140 0.31006 1.00000
O16 O 0.15236 0.76860 0.81006 1.00000
O17 O 0.04477 0.03862 0.13934 1.00000
O18 O 0.95523 0.96138 0.63934 1.00000
O19 O 0.96138 0.04477 0.38934 1.00000
O20 O 0.03862 0.95523 0.88934 1.00000
O21 O 0.95881 0.35367 0.09646 1.00000
O22 O 0.04119 0.64633 0.59646 1.00000
O23 O 0.64633 0.95881 0.34646 1.00000
O24 O 0.35367 0.04119 0.84646 1.00000
O25 O 0.26071 0.32988 0.14910 1.00000
O26 O 0.73929 0.67012 0.64910 1.00000
O27 O 0.67012 0.26071 0.39910 1.00000
O28 O 0.32988 0.73929 0.89910 1.00000
O29 O 0.84129 0.04499 0.99298 1.00000
O30 O 0.15871 0.95501 0.49298 1.00000
O31 O 0.95501 0.84129 0.24298 1.00000
O32 O 0.04499 0.15871 0.74298 1.00000
O33 O 0.94973 0.74043 0.04015 1.00000
O34 O 0.05027 0.25957 0.54015 1.00000
O35 O 0.25957 0.94973 0.29015 1.00000
O36 O 0.74043 0.05027 0.79015 1.00000
O37 O 0.64856 0.74176 0.98559 1.00000
O38 O 0.35144 0.25824 0.48559 1.00000
O39 O 0.25824 0.64856 0.23559 1.00000
O40 O 0.74176 0.35144 0.73559 1.00000
O41 O 0.66150 0.92713 0.07277 1.00000
O42 O 0.33850 0.07287 0.57277 1.00000
O43 O 0.07287 0.66150 0.32277 1.00000
O44 O 0.92713 0.33850 0.82277 1.00000
O45 O 0.51684 0.96391 0.16074 1.00000
O46 O 0.48316 0.03609 0.66074 1.00000
O47 O 0.03609 0.51684 0.41074 1.00000
O48 O 0.96391 0.48316 0.91074 1.00000
O49 O 0.67927 0.65348 0.14082 1.00000
O50 O 0.32073 0.34652 0.64082 1.00000
O51 O 0.34652 0.67927 0.39082 1.00000
O52 O 0.65348 0.32073 0.89082 1.00000
O53 O 0.36440 0.73466 0.09474 1.00000
O54 O 0.63560 0.26534 0.59474 1.00000
O55 O 0.26534 0.36440 0.34474 1.00000
O56 O 0.73466 0.63560 0.84474 1.00000
