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NaGe(AuSe2)2

Alexandria ALEX

Alex-ID: agm004773371 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
NaGe(AuSe2)2
Alex-ID
agm004773371
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
208.03
ų
Cell a
6.9013
Å
Cell b
6.6148
Å
Cell c
6.6148
Å
α angle
87.87
°
β angle
58.56
°
γ angle
58.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGe(AuSe2)2
Na
1.00 · 12.5%
Ge
1.00 · 12.5%
Au
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.3296
eV/atom
Corrected total energy
-29.0901
eV
Raw total energy
-29.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_339_spg23

Decomposition

Na2Ge2Se5 Au AuSe

Computed at

2023-01-26 14:09:03.523303

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: agm004773371).

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 agm004773371
data_agm004773371
_cell_length_a     6.90133
_cell_length_b     6.61481
_cell_length_c     6.61481
_cell_angle_alpha  87.86795
_cell_angle_beta   58.55647
_cell_angle_gamma  58.55647
_cell_volume       208.03467
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.65538 0.34462 1.00000
  Au2 Au 0.50000 0.34462 0.65538 1.00000
  Se1 Se 0.57958 0.57311 0.86506 1.00000
  Se2 Se 0.42042 0.13494 0.42689 1.00000
  Se3 Se 0.01775 0.42689 0.13494 1.00000
  Se4 Se 0.98225 0.86506 0.57311 1.00000
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