Sr2Co3Te2(PO7)2
Alexandria ALEXAlex-ID: agm010140972 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr2Co3Te2(PO7)2
Alex-ID
agm010140972
Elements
5
Sites
46
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
645.06
ų
Cell a
5.3186
Å
Cell b
7.8344
Å
Cell c
15.4855
Å
α angle
90.00
°
β angle
88.61
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2Co3Te2(PO7)2
Sr
4.00 · 8.7%
Co
6.00 · 13.0%
Te
4.00 · 8.7%
P
4.00 · 8.7%
O
28.00 · 60.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3206
eV/atom
Corrected total energy
-329.2823
eV
Raw total energy
-298.3742
eV
Electronic Structure
Indirect band gap
2.5670
eV
Direct band gap
2.6208
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0132
μB
Additional Information
Prototype ID
A2B2C2D3E14_8_spg14
Decomposition
Sr2Co3Te2(PO7)2
Computed at
2025-02-01 15:34:53
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: agm010140972).
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 agm010140972
data_agm010140972
_cell_length_a 5.31862
_cell_length_b 7.83440
_cell_length_c 15.48547
_cell_angle_alpha 89.99906
_cell_angle_beta 88.60598
_cell_angle_gamma 89.99916
_cell_volume 645.05987
_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 0.49908 0.54789 0.79813 1.00000
Sr2 Sr 0.50088 0.04789 0.70186 1.00000
Sr3 Sr 0.50092 0.45211 0.20187 1.00000
Sr4 Sr 0.49912 0.95211 0.29814 1.00000
Co1 Co 0.97453 0.87120 0.88124 1.00000
Co2 Co 0.02544 0.37121 0.61875 1.00000
Co3 Co 0.02547 0.12880 0.11876 1.00000
Co4 Co 0.97456 0.62879 0.38125 1.00000
Co5 Co 0.00000 0.50000 0.00000 1.00000
Co6 Co 0.00000 0.00000 0.50000 1.00000
Te1 Te 0.50597 0.77621 0.00927 1.00000
Te2 Te 0.49404 0.27619 0.49072 1.00000
Te3 Te 0.49403 0.22379 0.99073 1.00000
Te4 Te 0.50596 0.72381 0.50928 1.00000
P1 P 0.95122 0.75648 0.68965 1.00000
P2 P 0.04874 0.25648 0.81034 1.00000
P3 P 0.04878 0.24352 0.31035 1.00000
P4 P 0.95126 0.74352 0.18966 1.00000
O1 O 0.79045 0.81136 0.77254 1.00000
O2 O 0.20951 0.31137 0.72745 1.00000
O3 O 0.20955 0.18864 0.22746 1.00000
O4 O 0.79049 0.68863 0.27255 1.00000
O5 O 0.24016 0.72738 0.93088 1.00000
O6 O 0.75989 0.22737 0.56910 1.00000
O7 O 0.75984 0.27262 0.06912 1.00000
O8 O 0.24011 0.77263 0.43090 1.00000
O9 O 0.71676 0.61908 0.94178 1.00000
O10 O 0.28332 0.11904 0.55821 1.00000
O11 O 0.28324 0.38092 0.05822 1.00000
O12 O 0.71668 0.88096 0.44179 1.00000
O13 O 0.84556 0.57705 0.66690 1.00000
O14 O 0.15440 0.07705 0.83309 1.00000
O15 O 0.15444 0.42295 0.33310 1.00000
O16 O 0.84560 0.92295 0.16691 1.00000
O17 O 0.88364 0.88697 0.61857 1.00000
O18 O 0.11631 0.38696 0.88143 1.00000
O19 O 0.11636 0.11303 0.38143 1.00000
O20 O 0.88369 0.61304 0.11857 1.00000
O21 O 0.23381 0.75670 0.70921 1.00000
O22 O 0.76615 0.25671 0.79078 1.00000
O23 O 0.76619 0.24330 0.29079 1.00000
O24 O 0.23385 0.74329 0.20922 1.00000
O25 O 0.69758 0.95965 0.95609 1.00000
O26 O 0.30243 0.45963 0.54391 1.00000
O27 O 0.30242 0.04035 0.04391 1.00000
O28 O 0.69757 0.54037 0.45609 1.00000
