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Na5(GeAs2)2

Alexandria ALEX

Alex-ID: agm005674674 · Space group: C2/m (#12)

Basic Information

Formula
Na5(GeAs2)2
Alex-ID
agm005674674
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.36
ų
Cell a
3.8906
Å
Cell b
9.1891
Å
Cell c
9.0240
Å
α angle
111.33
°
β angle
102.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(GeAs2)2
Na
5.00 · 45.5%
Ge
2.00 · 18.2%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-37.4359
eV
Raw total energy
-37.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
3.1488
Total magnetisation
0.1410
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

Na5GeAs3 NaGeAs NaAs

Computed at

2023-06-22 05:03:23.251639

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: agm005674674).

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 agm005674674
data_agm005674674
_cell_length_a     3.89063
_cell_length_b     9.18915
_cell_length_c     9.02401
_cell_angle_alpha  111.33199
_cell_angle_beta   102.44905
_cell_angle_gamma  90.00000
_cell_volume       292.36066
_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 0.83331 0.54925 0.66662 1.00000
  Na2 Na 0.16669 0.45075 0.33338 1.00000
  Na3 Na 0.82692 0.05631 0.65385 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.17308 0.94369 0.34615 1.00000
  Ge1 Ge 0.45268 0.35570 0.90536 1.00000
  Ge2 Ge 0.54732 0.64430 0.09464 1.00000
  As1 As 0.30177 0.28623 0.60354 1.00000
  As2 As 0.00037 0.76148 0.00073 1.00000
  As3 As 0.69823 0.71377 0.39646 1.00000
  As4 As 0.99963 0.23852 0.99927 1.00000
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