Sr3CaNi2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010845102 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Sr3CaNi2(Ge2O7)2

Alex-ID

agm010845102

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

358.98

Å³

Cell a

8.1861

Cell b

8.1861

Cell c

5.3593

α angle

89.39

β angle

89.39

γ angle

91.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3CaNi2(Ge2O7)2

3.00 · 12.5%

1.00 · 4.2%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0341

eV/atom

Formation energy

-2.4111

eV/atom

Corrected total energy

-164.3887

Raw total energy

-150.2287

Electronic Structure

Indirect band gap

2.8445

Direct band gap

2.8561

DOS at Fermi level

0.0000

Total magnetisation

4.0260

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

SrGeO3 CaNiGeO4 NiO

Computed at

2024-04-08 13:16:27

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: agm010845102).

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 agm010845102
data_agm010845102
_cell_length_a     8.18609
_cell_length_b     8.18609
_cell_length_c     5.35930
_cell_angle_alpha  89.39471
_cell_angle_beta   89.39471
_cell_angle_gamma  91.46700
_cell_volume       358.97908
_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 0.16634 0.83419 0.50439 1.00000
  Sr2 Sr 0.66320 0.66320 0.49963 1.00000
  Sr3 Sr 0.83419 0.16634 0.50439 1.00000
  Ca1 Ca 0.33434 0.33434 0.47045 1.00000
  Ni1 Ni 0.50008 0.98701 0.00503 1.00000
  Ni2 Ni 0.98701 0.50008 0.00503 1.00000
  Ge1 Ge 0.15472 0.15472 0.04466 1.00000
  Ge2 Ge 0.35004 0.62998 0.95215 1.00000
  Ge3 Ge 0.86122 0.86122 0.04689 1.00000
  Ge4 Ge 0.62998 0.35004 0.95215 1.00000
  O1 O 0.46408 0.46408 0.81409 1.00000
  O2 O 0.00776 0.00776 0.17970 1.00000
  O3 O 0.15351 0.15351 0.72008 1.00000
  O4 O 0.36164 0.63033 0.27693 1.00000
  O5 O 0.86846 0.86846 0.72272 1.00000
  O6 O 0.63033 0.36164 0.27693 1.00000
  O7 O 0.33236 0.09694 0.20962 1.00000
  O8 O 0.16149 0.59973 0.80198 1.00000
  O9 O 0.68287 0.91966 0.21222 1.00000
  O10 O 0.80189 0.43865 0.78858 1.00000
  O11 O 0.59973 0.16149 0.80198 1.00000
  O12 O 0.91966 0.68287 0.21222 1.00000
  O13 O 0.43865 0.80189 0.78858 1.00000
  O14 O 0.09694 0.33236 0.20962 1.00000

Get direct link