Co5(GeN3)2

Alexandria ALEX

Alex-ID: agm005254344 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Co5(GeN3)2

Alex-ID

agm005254344

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

301.95

Å³

Cell a

5.7181

Cell b

5.7181

Cell c

13.1704

α angle

67.04

β angle

67.04

γ angle

51.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co5(GeN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.3796

eV/atom

Formation energy

0.2478

eV/atom

Corrected total energy

-178.6934

Raw total energy

-178.6934

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0016

DOS at Fermi level

19.2210

Total magnetisation

1.3634

μB

Additional Information

Prototype ID

A2B5C6_145_spg15

Decomposition

Ge3N4 Co CoN

Computed at

2023-05-10 18:52:29.072503

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: agm005254344).

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 agm005254344
data_agm005254344
_cell_length_a     5.71812
_cell_length_b     5.71812
_cell_length_c     13.17037
_cell_angle_alpha  67.03875
_cell_angle_beta   67.03875
_cell_angle_gamma  51.04082
_cell_volume       301.95102
_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
  Co1 Co 0.79946 0.43561 0.04674 1.00000
  Co2 Co 0.56439 0.20054 0.45326 1.00000
  Co3 Co 0.20054 0.56439 0.95326 1.00000
  Co4 Co 0.43561 0.79946 0.54674 1.00000
  Co5 Co 0.06240 0.19555 0.67177 1.00000
  Co6 Co 0.80445 0.93760 0.82823 1.00000
  Co7 Co 0.93760 0.80445 0.32823 1.00000
  Co8 Co 0.19555 0.06240 0.17177 1.00000
  Co9 Co 0.35677 0.64323 0.75000 1.00000
  Co10 Co 0.64323 0.35677 0.25000 1.00000
  Ge1 Ge 0.93161 0.77911 0.57822 1.00000
  Ge2 Ge 0.22089 0.06839 0.92178 1.00000
  Ge3 Ge 0.06839 0.22089 0.42178 1.00000
  Ge4 Ge 0.77911 0.93161 0.07822 1.00000
  N1 N 0.02538 0.88291 0.67608 1.00000
  N2 N 0.11709 0.97462 0.82392 1.00000
  N3 N 0.97462 0.11709 0.32392 1.00000
  N4 N 0.88291 0.02538 0.17608 1.00000
  N5 N 0.70581 0.58481 0.65171 1.00000
  N6 N 0.41519 0.29419 0.84829 1.00000
  N7 N 0.29419 0.41519 0.34829 1.00000
  N8 N 0.58481 0.70581 0.15171 1.00000
  N9 N 0.28142 0.35221 0.57359 1.00000
  N10 N 0.64779 0.71858 0.92641 1.00000
  N11 N 0.71858 0.64779 0.42641 1.00000
  N12 N 0.35221 0.28142 0.07359 1.00000

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