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Na3Ge5Sb

Alexandria ALEX

Alex-ID: agm072155771 · Space group: P1 (#1)

Basic Information

Formula
Na3Ge5Sb
Alex-ID
agm072155771
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.38
ų
Cell a
4.7308
Å
Cell b
7.0319
Å
Cell c
6.7655
Å
α angle
91.06
°
β angle
87.13
°
γ angle
81.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ge5Sb
Na
3.00 · 33.3%
Ge
5.00 · 55.6%
Sb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-31.0759
eV
Raw total energy
-31.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0800
eV
DOS at Fermi level
1.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1181_spg1

Decomposition

Na3Sb Ge

Computed at

2024-09-24 15:55:57.429734

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: agm072155771).

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 agm072155771
data_agm072155771
_cell_length_a     4.73083
_cell_length_b     7.03191
_cell_length_c     6.76546
_cell_angle_alpha  91.06345
_cell_angle_beta   87.12959
_cell_angle_gamma  81.74203
_cell_volume       222.37646
_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 0.98463 0.49095 0.93487 1.00000
  Na2 Na 0.47722 0.79914 0.17603 1.00000
  Na3 Na 0.48204 0.15711 0.69113 1.00000
  Ge1 Ge 0.96464 0.55645 0.42650 1.00000
  Ge2 Ge 0.08907 0.87777 0.57776 1.00000
  Ge3 Ge 0.06744 0.16485 0.32790 1.00000
  Ge4 Ge 0.47407 0.58379 0.63198 1.00000
  Ge5 Ge 0.52363 0.35515 0.27319 1.00000
  Sb1 Sb 0.93820 0.01368 0.96171 1.00000
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