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Sr3CaV2(WO6)2

Alexandria ALEX

Alex-ID: agm010726293 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sr3CaV2(WO6)2
Alex-ID
agm010726293
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
255.33
ų
Cell a
5.6318
Å
Cell b
5.7097
Å
Cell c
7.9405
Å
α angle
89.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaV2(WO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
V
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.8036
eV/atom
Corrected total energy
-166.7836
eV
Raw total energy
-146.2902
eV

Electronic Structure

Indirect band gap
1.4135
eV
Direct band gap
1.4794
eV
DOS at Fermi level
-0.0001
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3WO6 Sr2VWO6 V2O3 CaWO4 W

Computed at

2024-04-07 23:37:15

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: agm010726293).

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 agm010726293
data_agm010726293
_cell_length_a     5.63183
_cell_length_b     5.70974
_cell_length_c     7.94049
_cell_angle_alpha  89.69240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.33307
_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 0.00000 0.00289 0.75094 1.00000
  Sr2 Sr 0.50000 0.50484 0.25152 1.00000
  Sr3 Sr 0.00000 0.99423 0.24921 1.00000
  Ca1 Ca 0.50000 0.48906 0.74985 1.00000
  V1 V 0.00000 0.50120 0.99838 1.00000
  V2 V 0.50000 0.99881 0.50167 1.00000
  W1 W 0.00000 0.50118 0.50193 1.00000
  W2 W 0.50000 0.99972 0.99777 1.00000
  O1 O 0.00000 0.43409 0.24901 1.00000
  O2 O 0.50000 0.91534 0.74825 1.00000
  O3 O 0.00000 0.56547 0.75185 1.00000
  O4 O 0.50000 0.06450 0.25075 1.00000
  O5 O 0.24891 0.25737 0.54077 1.00000
  O6 O 0.74641 0.75569 0.03516 1.00000
  O7 O 0.75109 0.25737 0.54077 1.00000
  O8 O 0.25359 0.75569 0.03516 1.00000
  O9 O 0.75712 0.74919 0.46510 1.00000
  O10 O 0.26058 0.25207 0.95840 1.00000
  O11 O 0.24288 0.74919 0.46510 1.00000
  O12 O 0.73942 0.25207 0.95840 1.00000
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