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Na2SrGe2

Alexandria ALEX

Alex-ID: agm003398596 · Space group: Imma (#74)

Basic Information

Formula
Na2SrGe2
Alex-ID
agm003398596
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
284.59
ų
Cell a
4.7107
Å
Cell b
4.5618
Å
Cell c
13.6433
Å
α angle
99.62
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrGe2
Na
4.00 · 40.0%
Sr
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-29.7751
eV
Raw total energy
-29.7751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
4.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_186_spg74

Decomposition

NaSrGe2 Na

Computed at

2022-02-11 05:08:22.099719

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: agm003398596).

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 agm003398596
data_agm003398596
_cell_length_a     4.71067
_cell_length_b     4.56184
_cell_length_c     13.64328
_cell_angle_alpha  99.62406
_cell_angle_beta   99.94116
_cell_angle_gamma  90.00000
_cell_volume       284.59271
_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 0.55832 0.30832 0.11665 1.00000
  Na2 Na 0.93969 0.18969 0.87938 1.00000
  Na3 Na 0.44168 0.69168 0.88335 1.00000
  Na4 Na 0.06031 0.81031 0.12062 1.00000
  Sr1 Sr 0.81961 0.56960 0.63921 1.00000
  Sr2 Sr 0.18039 0.43040 0.36079 1.00000
  Ge1 Ge 0.72646 0.97646 0.45292 1.00000
  Ge2 Ge 0.27354 0.02354 0.54708 1.00000
  Ge3 Ge 0.36544 0.11544 0.73089 1.00000
  Ge4 Ge 0.63456 0.88456 0.26911 1.00000
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