NaCa3ZnCo(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010373341 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaCa3ZnCo(Ge2O7)2

Alex-ID

agm010373341

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

346.01

Å³

Cell a

5.3151

Cell b

7.9629

Cell c

8.2003

α angle

89.07

β angle

85.62

γ angle

89.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa3ZnCo(Ge2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0277

eV/atom

Formation energy

-2.3935

eV/atom

Corrected total energy

-161.0559

Raw total energy

-149.3499

Electronic Structure

Indirect band gap

1.6748

Direct band gap

1.7006

DOS at Fermi level

0.0000

Total magnetisation

4.1227

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Na2Zn(GeO3)2 Na2ZnGeO4 Na(CoO2)2 Zn2GeO4 CaGeO3 ZnCo5O8

Computed at

2024-05-15 02:59:09.985463

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: agm010373341).

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 agm010373341
data_agm010373341
_cell_length_a     5.31511
_cell_length_b     7.96291
_cell_length_c     8.20031
_cell_angle_alpha  89.06919
_cell_angle_beta   85.61599
_cell_angle_gamma  89.97255
_cell_volume       346.00623
_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 0.55705 0.84068 0.35151 1.00000
  Ca1 Ca 0.52433 0.34821 0.19183 1.00000
  Ca2 Ca 0.48287 0.15884 0.64200 1.00000
  Ca3 Ca 0.46660 0.62117 0.81102 1.00000
  Zn1 Zn 0.99029 0.49348 0.49879 1.00000
  Co1 Co 0.01963 0.02520 0.00903 1.00000
  Ge1 Ge 0.97729 0.63755 0.13342 1.00000
  Ge2 Ge 0.05582 0.14361 0.36029 1.00000
  Ge3 Ge 0.93595 0.36259 0.84861 1.00000
  Ge4 Ge 0.01961 0.85703 0.64831 1.00000
  O1 O 0.29841 0.60115 0.10001 1.00000
  O2 O 0.72948 0.15302 0.37492 1.00000
  O3 O 0.25976 0.34803 0.82014 1.00000
  O4 O 0.69278 0.86496 0.65749 1.00000
  O5 O 0.80399 0.55275 0.30897 1.00000
  O6 O 0.21501 0.12358 0.16082 1.00000
  O7 O 0.75520 0.39332 0.67735 1.00000
  O8 O 0.17470 0.95147 0.81215 1.00000
  O9 O 0.16388 0.65956 0.62506 1.00000
  O10 O 0.78325 0.19169 0.96266 1.00000
  O11 O 0.23344 0.31378 0.43197 1.00000
  O12 O 0.86516 0.84706 0.12343 1.00000
  O13 O 0.18293 0.97406 0.47860 1.00000
  O14 O 0.81257 0.53719 0.97165 1.00000

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