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Sr4ZrV3(GeO5)4

Alexandria ALEX

Alex-ID: agm010997899 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr4ZrV3(GeO5)4
Alex-ID
agm010997899
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
429.52
ų
Cell a
6.9289
Å
Cell b
8.1186
Å
Cell c
8.2025
Å
α angle
69.07
°
β angle
86.50
°
γ angle
85.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ZrV3(GeO5)4
Sr
4.00 · 12.5%
Zr
1.00 · 3.1%
V
3.00 · 9.4%
Ge
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.7892
eV/atom
Corrected total energy
-249.5515
eV
Raw total energy
-230.4597
eV

Electronic Structure

Indirect band gap
1.4503
eV
Direct band gap
1.4503
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

SrVGeO5 Sr2ZrV(GeO5)2

Computed at

2025-02-20 15:24:57

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: agm010997899).

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 agm010997899
data_agm010997899
_cell_length_a     6.92893
_cell_length_b     8.11864
_cell_length_c     8.20249
_cell_angle_alpha  69.07266
_cell_angle_beta   86.49582
_cell_angle_gamma  85.79974
_cell_volume       429.52018
_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 0.35888 0.46918 0.80049 1.00000
  Sr2 Sr 0.87755 0.95605 0.30176 1.00000
  Sr3 Sr 0.12245 0.04395 0.69824 1.00000
  Sr4 Sr 0.64112 0.53082 0.19951 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.24974 0.25603 0.25111 1.00000
  V3 V 0.75026 0.74397 0.74889 1.00000
  Ge1 Ge 0.11834 0.68613 0.06287 1.00000
  Ge2 Ge 0.62586 0.18918 0.55724 1.00000
  Ge3 Ge 0.37414 0.81082 0.44276 1.00000
  Ge4 Ge 0.88166 0.31387 0.93713 1.00000
  O1 O 0.54634 0.83811 0.26597 1.00000
  O2 O 0.04777 0.34242 0.75607 1.00000
  O3 O 0.30033 0.51181 0.10668 1.00000
  O4 O 0.79667 0.00397 0.59827 1.00000
  O5 O 0.95223 0.65758 0.24393 1.00000
  O6 O 0.45366 0.16189 0.73403 1.00000
  O7 O 0.20333 0.99603 0.40173 1.00000
  O8 O 0.69967 0.48819 0.89332 1.00000
  O9 O 0.51546 0.22389 0.35687 1.00000
  O10 O 0.02156 0.71375 0.85735 1.00000
  O11 O 0.77187 0.10881 0.98428 1.00000
  O12 O 0.25691 0.61140 0.48596 1.00000
  O13 O 0.97844 0.28625 0.14265 1.00000
  O14 O 0.48454 0.77611 0.64313 1.00000
  O15 O 0.74309 0.38860 0.51404 1.00000
  O16 O 0.22813 0.89119 0.01572 1.00000
  O17 O 0.12684 0.32433 0.42977 1.00000
  O18 O 0.64231 0.80172 0.92901 1.00000
  O19 O 0.35769 0.19828 0.07099 1.00000
  O20 O 0.87316 0.67567 0.57023 1.00000
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