Sr2Mg2TeP2O11
Alexandria ALEXAlex-ID: agm010684221 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr2Mg2TeP2O11
Alex-ID
agm010684221
Elements
5
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,009.66
ų
Cell a
16.4670
Å
Cell b
6.6341
Å
Cell c
9.6599
Å
α angle
73.09
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg2TeP2O11
Sr
8.00 · 11.1%
Mg
8.00 · 11.1%
Te
4.00 · 5.6%
P
8.00 · 11.1%
O
44.00 · 61.1%
Energy & Stability
Energy above hull
0.0160
eV/atom
Formation energy
-2.9449
eV/atom
Corrected total energy
-512.3159
eV
Raw total energy
-481.4151
eV
Electronic Structure
Indirect band gap
4.1956
eV
Direct band gap
4.2489
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D2E11_0_spg14
Decomposition
Sr19Mg2(PO4)14 Mg6Te5O16 Mg2Te3O8 Mg3(PO4)2
Computed at
2024-08-24 23:59:26.686404
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: agm010684221).
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 agm010684221
data_agm010684221
_cell_length_a 16.46695
_cell_length_b 6.63405
_cell_length_c 9.65986
_cell_angle_alpha 73.09318
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1009.65828
_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 0.38485 0.78910 0.95941 1.00000
Sr2 Sr 0.88485 0.21090 0.54059 1.00000
Sr3 Sr 0.61515 0.21090 0.04059 1.00000
Sr4 Sr 0.11515 0.78910 0.45941 1.00000
Sr5 Sr 0.24845 0.26158 0.10789 1.00000
Sr6 Sr 0.74845 0.73842 0.39211 1.00000
Sr7 Sr 0.75155 0.73842 0.89211 1.00000
Sr8 Sr 0.25155 0.26158 0.60789 1.00000
Mg1 Mg 0.46754 0.91876 0.26968 1.00000
Mg2 Mg 0.96754 0.08124 0.23032 1.00000
Mg3 Mg 0.53246 0.08124 0.73032 1.00000
Mg4 Mg 0.03246 0.91876 0.76968 1.00000
Mg5 Mg 0.13262 0.76952 0.07507 1.00000
Mg6 Mg 0.63262 0.23048 0.42493 1.00000
Mg7 Mg 0.86738 0.23048 0.92493 1.00000
Mg8 Mg 0.36738 0.76952 0.57507 1.00000
Te1 Te 0.55048 0.67170 0.61351 1.00000
Te2 Te 0.05048 0.32830 0.88649 1.00000
Te3 Te 0.44952 0.32830 0.38649 1.00000
Te4 Te 0.94952 0.67170 0.11351 1.00000
P1 P 0.29077 0.73834 0.26907 1.00000
P2 P 0.79077 0.26166 0.23093 1.00000
P3 P 0.70923 0.26166 0.73093 1.00000
P4 P 0.20923 0.73834 0.76907 1.00000
P5 P 0.61191 0.69410 0.14817 1.00000
P6 P 0.11191 0.30590 0.35183 1.00000
P7 P 0.38809 0.30590 0.85183 1.00000
P8 P 0.88809 0.69410 0.64817 1.00000
O1 O 0.20603 0.83665 0.21871 1.00000
O2 O 0.70603 0.16335 0.28129 1.00000
O3 O 0.79397 0.16335 0.78129 1.00000
O4 O 0.29397 0.83665 0.71871 1.00000
O5 O 0.35435 0.91875 0.20405 1.00000
O6 O 0.85435 0.08125 0.29595 1.00000
O7 O 0.64565 0.08125 0.79595 1.00000
O8 O 0.14565 0.91875 0.70405 1.00000
O9 O 0.68468 0.85054 0.12448 1.00000
O10 O 0.18468 0.14946 0.37552 1.00000
O11 O 0.31532 0.14946 0.87552 1.00000
O12 O 0.81532 0.85054 0.62448 1.00000
O13 O 0.53070 0.82752 0.12726 1.00000
O14 O 0.03070 0.17248 0.37274 1.00000
O15 O 0.46930 0.17248 0.87274 1.00000
O16 O 0.96930 0.82752 0.62726 1.00000
O17 O 0.61596 0.57830 0.03165 1.00000
O18 O 0.11596 0.42170 0.46835 1.00000
O19 O 0.38404 0.42170 0.96835 1.00000
O20 O 0.88404 0.57830 0.53165 1.00000
O21 O 0.31097 0.55616 0.20572 1.00000
O22 O 0.81097 0.44384 0.29428 1.00000
O23 O 0.68903 0.44384 0.79428 1.00000
O24 O 0.18903 0.55616 0.70572 1.00000
O25 O 0.61581 0.54738 0.30586 1.00000
O26 O 0.11581 0.45262 0.19414 1.00000
O27 O 0.38419 0.45262 0.69414 1.00000
O28 O 0.88419 0.54738 0.80586 1.00000
O29 O 0.29261 0.66975 0.43676 1.00000
O30 O 0.79261 0.33025 0.06324 1.00000
O31 O 0.70739 0.33025 0.56324 1.00000
O32 O 0.20739 0.66975 0.93676 1.00000
O33 O 0.46960 0.73205 0.46534 1.00000
O34 O 0.96960 0.26795 0.03466 1.00000
O35 O 0.53040 0.26795 0.53466 1.00000
O36 O 0.03040 0.73205 0.96534 1.00000
O37 O 0.48686 0.81023 0.72651 1.00000
O38 O 0.98686 0.18977 0.77349 1.00000
O39 O 0.51314 0.18977 0.27349 1.00000
O40 O 0.01314 0.81023 0.22651 1.00000
O41 O 0.62554 0.88433 0.52569 1.00000
O42 O 0.12554 0.11567 0.97431 1.00000
O43 O 0.37446 0.11567 0.47431 1.00000
O44 O 0.87446 0.88433 0.02569 1.00000
