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NaCa9Zn2

Alexandria ALEX

Alex-ID: agm101329324 · Space group: P6/mmm (#191)

Basic Information

Formula
NaCa9Zn2
Alex-ID
agm101329324
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
467.22
ų
Cell a
11.2977
Å
Cell b
11.2977
Å
Cell c
4.2277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa9Zn2
Na
1.00 · 8.3%
Ca
9.00 · 75.0%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-21.6629
eV
Raw total energy
-21.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Ca5Zn3 Na Ca

Computed at

2025-05-20 08:38:10

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: agm101329324).

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 agm101329324
data_agm101329324
_cell_length_a     11.29773
_cell_length_b     11.29773
_cell_length_c     4.22768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02235
_cell_volume       467.21615
_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 0.20422 0.79578 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 0.20448 0.40877 0.50000 1.00000
  Ca5 Ca 0.79578 0.20422 0.50000 1.00000
  Ca6 Ca 0.40877 0.20448 0.50000 1.00000
  Ca7 Ca 0.79552 0.59123 0.50000 1.00000
  Ca8 Ca 0.50000 0.00000 0.00000 1.00000
  Ca9 Ca 0.59123 0.79552 0.50000 1.00000
  Zn1 Zn 0.33326 0.66674 0.00000 1.00000
  Zn2 Zn 0.66674 0.33326 0.00000 1.00000
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