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Sr2V2Te2O11

Alexandria ALEX

Alex-ID: agm009061122 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2V2Te2O11
Alex-ID
agm009061122
Elements
4
Sites
34
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
547.22
ų
Cell a
7.6850
Å
Cell b
7.4484
Å
Cell c
9.5805
Å
α angle
86.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2V2Te2O11
Sr
4.00 · 11.8%
V
4.00 · 11.8%
Te
4.00 · 11.8%
O
22.00 · 64.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-2.3960
eV/atom
Corrected total energy
-246.3449
eV
Raw total energy
-224.1665
eV

Electronic Structure

Indirect band gap
3.2637
eV
Direct band gap
3.2766
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D11_5_spg11

Decomposition

Sr2V2O7 TeO2

Computed at

2024-09-30 19:24:15.450707

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: agm009061122).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009061122
data_agm009061122
_cell_length_a     7.68501
_cell_length_b     7.44839
_cell_length_c     9.58049
_cell_angle_alpha  86.24861
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.22080
_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 0.75000 0.65377 0.40021 1.00000
  Sr2 Sr 0.25000 0.34623 0.59979 1.00000
  Sr3 Sr 0.75000 0.35505 0.84870 1.00000
  Sr4 Sr 0.25000 0.64495 0.15130 1.00000
  V1 V 0.25000 0.17640 0.98559 1.00000
  V2 V 0.75000 0.82360 0.01441 1.00000
  V3 V 0.75000 0.10408 0.57394 1.00000
  V4 V 0.25000 0.89592 0.42606 1.00000
  Te1 Te 0.53481 0.22794 0.23629 1.00000
  Te2 Te 0.03481 0.77206 0.76371 1.00000
  Te3 Te 0.46519 0.77206 0.76371 1.00000
  Te4 Te 0.96519 0.22794 0.23629 1.00000
  O1 O 0.75000 0.30492 0.13291 1.00000
  O2 O 0.25000 0.69508 0.86709 1.00000
  O3 O 0.48554 0.45146 0.30361 1.00000
  O4 O 0.98554 0.54854 0.69639 1.00000
  O5 O 0.51446 0.54854 0.69639 1.00000
  O6 O 0.01446 0.45146 0.30361 1.00000
  O7 O 0.75000 0.19133 0.38908 1.00000
  O8 O 0.25000 0.80867 0.61092 1.00000
  O9 O 0.43438 0.30622 0.04036 1.00000
  O10 O 0.93438 0.69378 0.95964 1.00000
  O11 O 0.56562 0.69378 0.95964 1.00000
  O12 O 0.06562 0.30622 0.04036 1.00000
  O13 O 0.25000 0.98127 0.08349 1.00000
  O14 O 0.75000 0.01873 0.91651 1.00000
  O15 O 0.25000 0.14337 0.81309 1.00000
  O16 O 0.75000 0.85663 0.18691 1.00000
  O17 O 0.57166 0.18934 0.64998 1.00000
  O18 O 0.07166 0.81066 0.35002 1.00000
  O19 O 0.42834 0.81066 0.35002 1.00000
  O20 O 0.92834 0.18934 0.64998 1.00000
  O21 O 0.75000 0.86768 0.59437 1.00000
  O22 O 0.25000 0.13232 0.40563 1.00000
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