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Na2Ca3Zn7

Alexandria ALEX

Alex-ID: agm024583340 · Space group: R-3m (#166)

Basic Information

Formula
Na2Ca3Zn7
Alex-ID
agm024583340
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.80
ų
Cell a
9.9265
Å
Cell b
9.9265
Å
Cell c
9.9265
Å
α angle
32.97
°
β angle
32.97
°
γ angle
32.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca3Zn7
Na
2.00 · 16.7%
Ca
3.00 · 25.0%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.1205
eV/atom
Corrected total energy
-19.0377
eV
Raw total energy
-19.0377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Ca3Zn11 CaZn2 Na

Computed at

2025-05-17 02:36:26

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: agm024583340).

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 agm024583340
data_agm024583340
_cell_length_a     9.92651
_cell_length_b     9.92651
_cell_length_c     9.92651
_cell_angle_alpha  32.97205
_cell_angle_beta   32.97205
_cell_angle_gamma  32.97205
_cell_volume       257.79996
_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 0.33395 0.33395 0.33395 1.00000
  Na2 Na 0.66605 0.66605 0.66605 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.13923 0.13923 0.13923 1.00000
  Ca3 Ca 0.86077 0.86077 0.86077 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.08312 0.59194 0.59194 1.00000
  Zn3 Zn 0.59194 0.59194 0.08312 1.00000
  Zn4 Zn 0.59194 0.08312 0.59194 1.00000
  Zn5 Zn 0.91688 0.40806 0.40806 1.00000
  Zn6 Zn 0.40806 0.91688 0.40806 1.00000
  Zn7 Zn 0.40806 0.40806 0.91688 1.00000
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