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NaSr2CaGe

Alexandria ALEX

Alex-ID: agm001436620 · Space group: P4/mmm (#123)

Basic Information

Formula
NaSr2CaGe
Alex-ID
agm001436620
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.81
ų
Cell a
6.5763
Å
Cell b
5.5681
Å
Cell c
6.5763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2CaGe
Sr
2.00 · 40.0%
Ge
1.00 · 20.0%
Ca
1.00 · 20.0%
Na
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2360
eV/atom
Formation energy
0.8682
eV/atom
Corrected total energy
-6.9765
eV
Raw total energy
-6.9765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.4934
Total magnetisation
0.7123
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

SrCaGe Na Sr

Computed at

2016-08-31 14:49:09

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: agm001436620).

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 agm001436620
data_agm001436620
_cell_length_a     6.57631
_cell_length_b     5.56813
_cell_length_c     6.57631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.80940
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.00000 1.00000
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