Navigation

HEAS Data Platform · Materials Science Database

NaCoGe

Alexandria ALEX

Alex-ID: agm003271069 · Space group: P-1 (#2)

Basic Information

Formula
NaCoGe
Alex-ID
agm003271069
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.33
ų
Cell a
4.3270
Å
Cell b
2.9810
Å
Cell c
9.9796
Å
α angle
80.51
°
β angle
80.59
°
γ angle
69.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoGe
Na
2.00 · 33.3%
Ge
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-26.3942
eV
Raw total energy
-26.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.3478
Total magnetisation
1.2167
μB

Additional Information

Prototype ID

ABC_660_spg8

Decomposition

NaCoGe

Computed at

2023-03-26 08:02:57.245101

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: agm003271069).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003271069
data_agm003271069
_cell_length_a     4.32704
_cell_length_b     2.98099
_cell_length_c     9.97956
_cell_angle_alpha  80.51293
_cell_angle_beta   80.58955
_cell_angle_gamma  69.75050
_cell_volume       118.32621
_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 0.36875 0.65495 0.66914 1.00000
  Na2 Na 0.95708 0.98509 0.35250 1.00000
  Ge1 Ge 0.86210 0.29111 0.88110 1.00000
  Ge2 Ge 0.46423 0.34813 0.14049 1.00000
  Co1 Co 0.92409 0.65140 0.07851 1.00000
  Co2 Co 0.40212 0.98811 0.94313 1.00000
Get direct link