NaSr3Co2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010371589 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSr3Co2(Ge2O7)2

Alex-ID

agm010371589

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

364.57

Å³

Cell a

5.4218

Cell b

8.1941

Cell c

8.2071

α angle

90.67

β angle

90.52

γ angle

90.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr3Co2(Ge2O7)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0107

eV/atom

Formation energy

-2.3720

eV/atom

Corrected total energy

-165.4473

Raw total energy

-151.8673

Electronic Structure

Indirect band gap

0.6249

Direct band gap

0.6694

DOS at Fermi level

-0.1635

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

SrGeO3 Na2Co(GeO3)2 Co3O4

Computed at

2024-08-08 10:16:00.579889

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: agm010371589).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010371589
data_agm010371589
_cell_length_a     5.42181
_cell_length_b     8.19408
_cell_length_c     8.20706
_cell_angle_alpha  90.67254
_cell_angle_beta   90.51750
_cell_angle_gamma  90.14789
_cell_volume       364.57162
_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
  Na1 Na 0.51143 0.37229 0.78340 1.00000
  Sr1 Sr 0.50879 0.16919 0.34043 1.00000
  Sr2 Sr 0.49235 0.64942 0.16332 1.00000
  Sr3 Sr 0.50430 0.83974 0.66739 1.00000
  Co1 Co 0.00002 0.50148 0.49585 1.00000
  Co2 Co 0.00159 0.99092 0.00512 1.00000
  Ge1 Ge 0.03481 0.14584 0.64583 1.00000
  Ge2 Ge 0.95775 0.35692 0.14252 1.00000
  Ge3 Ge 0.04256 0.85624 0.36072 1.00000
  Ge4 Ge 0.96037 0.63592 0.85680 1.00000
  O1 O 0.71557 0.13678 0.63201 1.00000
  O2 O 0.27386 0.36845 0.16345 1.00000
  O3 O 0.72307 0.85824 0.35916 1.00000
  O4 O 0.27876 0.64903 0.86704 1.00000
  O5 O 0.19397 0.32491 0.59438 1.00000
  O6 O 0.82605 0.15899 0.10468 1.00000
  O7 O 0.21184 0.68127 0.41807 1.00000
  O8 O 0.80045 0.81483 0.93579 1.00000
  O9 O 0.80196 0.60339 0.67047 1.00000
  O10 O 0.19928 0.91411 0.17623 1.00000
  O11 O 0.78360 0.42669 0.31310 1.00000
  O12 O 0.17461 0.06033 0.82489 1.00000
  O13 O 0.82258 0.47840 0.98138 1.00000
  O14 O 0.18042 0.00663 0.49798 1.00000

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