Sr3(AsO4)2
Alexandria ALEXAlex-ID: agm005223831 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr3(AsO4)2
Alex-ID
agm005223831
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
891.69
ų
Cell a
10.0116
Å
Cell b
7.1092
Å
Cell c
12.6011
Å
α angle
83.84
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr3(AsO4)2
Sr
12.00 · 23.1%
As
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0515
eV/atom
Formation energy
-2.6519
eV/atom
Corrected total energy
-354.0305
eV
Raw total energy
-331.5572
eV
Electronic Structure
Indirect band gap
3.4093
eV
Direct band gap
3.4371
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2027
μB
Additional Information
Prototype ID
A2B3C8_273_spg14
Decomposition
Sr3(AsO4)2
Computed at
2022-12-16 14:39:10.265309
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: agm005223831).
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 agm005223831
data_agm005223831
_cell_length_a 10.01156
_cell_length_b 7.10915
_cell_length_c 12.60105
_cell_angle_alpha 83.84311
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 891.69028
_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 0.81986 0.11200 0.55575 1.00000
Sr2 Sr 0.68014 0.11200 0.05575 1.00000
Sr3 Sr 0.15585 0.22379 0.66552 1.00000
Sr4 Sr 0.34415 0.22379 0.16552 1.00000
Sr5 Sr 0.54656 0.37754 0.64039 1.00000
Sr6 Sr 0.95344 0.37754 0.14039 1.00000
Sr7 Sr 0.04656 0.62246 0.85961 1.00000
Sr8 Sr 0.45344 0.62246 0.35961 1.00000
Sr9 Sr 0.65585 0.77621 0.83448 1.00000
Sr10 Sr 0.84415 0.77621 0.33448 1.00000
Sr11 Sr 0.31986 0.88800 0.94425 1.00000
Sr12 Sr 0.18014 0.88800 0.44425 1.00000
As1 As 0.94726 0.11070 0.86058 1.00000
As2 As 0.55274 0.11070 0.36058 1.00000
As3 As 0.40844 0.37858 0.87894 1.00000
As4 As 0.09156 0.37858 0.37894 1.00000
As5 As 0.90844 0.62142 0.62106 1.00000
As6 As 0.59156 0.62142 0.12106 1.00000
As7 As 0.44726 0.88930 0.63942 1.00000
As8 As 0.05274 0.88930 0.13942 1.00000
O1 O 0.81737 0.97740 0.91579 1.00000
O2 O 0.68263 0.97740 0.41579 1.00000
O3 O 0.59395 0.02040 0.64873 1.00000
O4 O 0.90605 0.02040 0.14873 1.00000
O5 O 0.91592 0.18205 0.72836 1.00000
O6 O 0.58408 0.18205 0.22836 1.00000
O7 O 0.43812 0.19456 0.97966 1.00000
O8 O 0.06188 0.19456 0.47966 1.00000
O9 O 0.96675 0.30368 0.93239 1.00000
O10 O 0.34913 0.28294 0.76819 1.00000
O11 O 0.53325 0.30368 0.43239 1.00000
O12 O 0.15087 0.28294 0.26819 1.00000
O13 O 0.79260 0.46985 0.57546 1.00000
O14 O 0.70740 0.46985 0.07546 1.00000
O15 O 0.56436 0.45759 0.83637 1.00000
O16 O 0.93564 0.45759 0.33637 1.00000
O17 O 0.06436 0.54241 0.66363 1.00000
O18 O 0.43564 0.54241 0.16363 1.00000
O19 O 0.29260 0.53016 0.92454 1.00000
O20 O 0.20740 0.53016 0.42454 1.00000
O21 O 0.84913 0.71706 0.73181 1.00000
O22 O 0.46675 0.69632 0.56761 1.00000
O23 O 0.65087 0.71706 0.23181 1.00000
O24 O 0.03325 0.69632 0.06761 1.00000
O25 O 0.93812 0.80544 0.52034 1.00000
O26 O 0.56188 0.80544 0.02034 1.00000
O27 O 0.41592 0.81795 0.77164 1.00000
O28 O 0.08408 0.81795 0.27164 1.00000
O29 O 0.09395 0.97960 0.85127 1.00000
O30 O 0.40605 0.97960 0.35127 1.00000
O31 O 0.31737 0.02260 0.58421 1.00000
O32 O 0.18263 0.02260 0.08421 1.00000
