Ba3NaCo2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010379740 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba3NaCo2(Ge2O7)2

Alex-ID

agm010379740

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

393.77

Å³

Cell a

5.6587

Cell b

8.3452

Cell c

8.3428

α angle

91.60

β angle

90.32

γ angle

90.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3NaCo2(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

0.0139

eV/atom

Formation energy

-2.3526

eV/atom

Corrected total energy

-165.6825

Raw total energy

-152.1024

Electronic Structure

Indirect band gap

0.6645

Direct band gap

0.7085

DOS at Fermi level

-0.2122

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

Na2Co(GeO3)2 BaGeO3 Co3O4

Computed at

2024-04-08 17:53:41

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: agm010379740).

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 agm010379740
data_agm010379740
_cell_length_a     5.65872
_cell_length_b     8.34519
_cell_length_c     8.34275
_cell_angle_alpha  91.59613
_cell_angle_beta   90.32032
_cell_angle_gamma  90.79928
_cell_volume       393.77279
_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
  Ba1 Ba 0.50618 0.17140 0.34244 1.00000
  Ba2 Ba 0.49187 0.66068 0.14968 1.00000
  Ba3 Ba 0.50687 0.83929 0.66907 1.00000
  Na1 Na 0.51759 0.27679 0.87360 1.00000
  Co1 Co 0.00360 0.50465 0.48981 1.00000
  Co2 Co 0.00422 0.99608 0.99945 1.00000
  Ge1 Ge 0.03118 0.15181 0.65170 1.00000
  Ge2 Ge 0.96588 0.35510 0.12760 1.00000
  Ge3 Ge 0.03386 0.86446 0.35950 1.00000
  Ge4 Ge 0.96205 0.63600 0.85500 1.00000
  O1 O 0.72462 0.14263 0.65067 1.00000
  O2 O 0.27136 0.36257 0.14022 1.00000
  O3 O 0.72750 0.86292 0.36136 1.00000
  O4 O 0.26522 0.65581 0.86574 1.00000
  O5 O 0.16365 0.32795 0.56559 1.00000
  O6 O 0.81034 0.17233 0.09179 1.00000
  O7 O 0.18013 0.68207 0.41756 1.00000
  O8 O 0.80477 0.80818 0.92567 1.00000
  O9 O 0.83389 0.59400 0.66027 1.00000
  O10 O 0.19147 0.92042 0.18615 1.00000
  O11 O 0.82267 0.43541 0.30826 1.00000
  O12 O 0.18874 0.09841 0.82538 1.00000
  O13 O 0.83408 0.47756 0.97407 1.00000
  O14 O 0.15824 0.00347 0.50942 1.00000

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