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NaCa9Ge2

Alexandria ALEX

Alex-ID: agm101290339 · Space group: P6/mmm (#191)

Basic Information

Formula
NaCa9Ge2
Alex-ID
agm101290339
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
468.31
ų
Cell a
10.7847
Å
Cell b
10.7847
Å
Cell c
4.6471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa9Ge2
Na
1.00 · 8.3%
Ca
9.00 · 75.0%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-0.1926
eV/atom
Corrected total energy
-30.8834
eV
Raw total energy
-30.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Ca2Ge Na Ca

Computed at

2025-05-20 08:16:59

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: agm101290339).

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 agm101290339
data_agm101290339
_cell_length_a     10.78467
_cell_length_b     10.78467
_cell_length_c     4.64708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95328
_cell_volume       468.30549
_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
  Ca1 Ca 0.21749 0.78251 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.21770 0.43533 0.50000 1.00000
  Ca5 Ca 0.78251 0.21749 0.50000 1.00000
  Ca6 Ca 0.43533 0.21770 0.50000 1.00000
  Ca7 Ca 0.78230 0.56467 0.50000 1.00000
  Ca8 Ca 0.50000 0.00000 0.00000 1.00000
  Ca9 Ca 0.56467 0.78230 0.50000 1.00000
  Ge1 Ge 0.33322 0.66678 0.00000 1.00000
  Ge2 Ge 0.66678 0.33322 0.00000 1.00000
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