Sr4Zr3Nb(GeO5)4

Alexandria ALEX

Alex-ID: agm010997901 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr4Zr3Nb(GeO5)4

Alex-ID

agm010997901

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

466.57

Å³

Cell a

7.0824

Cell b

8.4218

Cell c

8.4432

α angle

68.21

β angle

87.25

γ angle

86.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4Zr3Nb(GeO5)4

4.00 · 12.5%

3.00 · 9.4%

1.00 · 3.1%

4.00 · 12.5%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0232

eV/atom

Formation energy

-3.0616

eV/atom

Corrected total energy

-258.0782

Raw total energy

-244.0324

Electronic Structure

Indirect band gap

0.2741

Direct band gap

0.4619

DOS at Fermi level

2.1247

Total magnetisation

0.9963

μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

SrZrGe2O7 SrZrGeO5 SrGeO3 SrNb2O6 Ge

Computed at

2024-11-08 07:57:17.209659

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: agm010997901).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010997901
data_agm010997901
_cell_length_a     7.08242
_cell_length_b     8.42177
_cell_length_c     8.44324
_cell_angle_alpha  68.21275
_cell_angle_beta   87.25376
_cell_angle_gamma  86.46039
_cell_volume       466.57438
_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 0.37665 0.45278 0.79653 1.00000
  Sr2 Sr 0.86886 0.95730 0.29047 1.00000
  Sr3 Sr 0.13114 0.04270 0.70953 1.00000
  Sr4 Sr 0.62335 0.54722 0.20347 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.24905 0.24716 0.25334 1.00000
  Zr3 Zr 0.75095 0.75284 0.74666 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.12599 0.69309 0.06013 1.00000
  Ge2 Ge 0.62603 0.19561 0.55933 1.00000
  Ge3 Ge 0.37397 0.80439 0.44067 1.00000
  Ge4 Ge 0.87401 0.30691 0.93987 1.00000
  O1 O 0.54251 0.84394 0.26732 1.00000
  O2 O 0.04462 0.34719 0.76815 1.00000
  O3 O 0.29329 0.51567 0.09671 1.00000
  O4 O 0.79490 0.01982 0.59836 1.00000
  O5 O 0.95538 0.65281 0.23185 1.00000
  O6 O 0.45749 0.15606 0.73268 1.00000
  O7 O 0.20510 0.98018 0.40164 1.00000
  O8 O 0.70671 0.48433 0.90329 1.00000
  O9 O 0.52157 0.23054 0.36022 1.00000
  O10 O 0.01755 0.73172 0.86227 1.00000
  O11 O 0.77214 0.10851 0.97676 1.00000
  O12 O 0.27155 0.60435 0.48231 1.00000
  O13 O 0.98245 0.26828 0.13773 1.00000
  O14 O 0.47843 0.76946 0.63978 1.00000
  O15 O 0.72845 0.39565 0.51769 1.00000
  O16 O 0.22786 0.89149 0.02324 1.00000
  O17 O 0.12482 0.29739 0.45058 1.00000
  O18 O 0.61468 0.80845 0.94602 1.00000
  O19 O 0.38532 0.19155 0.05398 1.00000
  O20 O 0.87518 0.70261 0.54942 1.00000

Get direct link