Navigation

HEAS Data Platform · Materials Science Database

NaCu2Ge

Alexandria ALEX

Alex-ID: agm003620522 · Space group: Pmmn (#59)

Basic Information

Formula
NaCu2Ge
Alex-ID
agm003620522
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
160.55
ų
Cell a
4.1755
Å
Cell b
5.4172
Å
Cell c
7.0983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2Ge
Na
2.00 · 25.0%
Cu
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-28.4534
eV
Raw total energy
-28.4534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_319_spg59

Decomposition

Cu NaGe

Computed at

2022-04-14 18:06:54.300121

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: agm003620522).

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 agm003620522
data_agm003620522
_cell_length_a     4.17546
_cell_length_b     5.41722
_cell_length_c     7.09828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.63566
_cell_volume       160.54900
_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 0.74841 0.08807 0.75000 1.00000
  Na2 Na 0.25159 0.91193 0.25000 1.00000
  Cu1 Cu 0.24899 0.41861 0.42755 1.00000
  Cu2 Cu 0.75101 0.58139 0.57245 1.00000
  Cu3 Cu 0.24899 0.41861 0.07245 1.00000
  Cu4 Cu 0.75101 0.58139 0.92755 1.00000
  Ge1 Ge 0.74912 0.42084 0.25000 1.00000
  Ge2 Ge 0.25088 0.57916 0.75000 1.00000
Get direct link