Ca13Zn11

Alexandria ALEX

Alex-ID: agm008587993 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

Ca13Zn11

Alex-ID

agm008587993

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

666.01

Å³

Cell a

9.2369

Cell b

9.2369

Cell c

9.2369

α angle

69.33

β angle

69.33

γ angle

69.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca13Zn11

13.00 · 54.2%

11.00 · 45.8%

Energy & Stability

Energy above hull

0.0852

eV/atom

Formation energy

-0.1440

eV/atom

Corrected total energy

-43.5436

Raw total energy

-43.5436

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0137

DOS at Fermi level

26.1609

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A11B13_1_spg160

Decomposition

CaZn Ca5Zn3

Computed at

2024-04-06 18:40:32

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: agm008587993).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008587993
data_agm008587993
_cell_length_a     9.23685
_cell_length_b     9.23685
_cell_length_c     9.23685
_cell_angle_alpha  69.33166
_cell_angle_beta   69.33166
_cell_angle_gamma  69.33166
_cell_volume       666.01441
_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
  Ca1 Ca 0.80934 0.18777 0.18777 1.00000
  Ca2 Ca 0.18777 0.80934 0.18777 1.00000
  Ca3 Ca 0.18777 0.18777 0.80934 1.00000
  Ca4 Ca 0.14741 0.78602 0.78602 1.00000
  Ca5 Ca 0.78602 0.14741 0.78602 1.00000
  Ca6 Ca 0.78602 0.78602 0.14741 1.00000
  Ca7 Ca 0.34262 0.34262 0.34262 1.00000
  Ca8 Ca 0.38840 0.38840 0.88358 1.00000
  Ca9 Ca 0.38840 0.88358 0.38840 1.00000
  Ca10 Ca 0.88358 0.38840 0.38840 1.00000
  Ca11 Ca 0.95655 0.60475 0.60475 1.00000
  Ca12 Ca 0.60475 0.95655 0.60475 1.00000
  Ca13 Ca 0.60475 0.60475 0.95655 1.00000
  Zn1 Zn 0.59920 0.59920 0.59920 1.00000
  Zn2 Zn 0.55910 0.55910 0.30871 1.00000
  Zn3 Zn 0.55910 0.30871 0.55910 1.00000
  Zn4 Zn 0.30871 0.55910 0.55910 1.00000
  Zn5 Zn 0.47320 0.97871 0.97871 1.00000
  Zn6 Zn 0.97871 0.47320 0.97871 1.00000
  Zn7 Zn 0.97871 0.97871 0.47320 1.00000
  Zn8 Zn 0.17761 0.17761 0.17761 1.00000
  Zn9 Zn 0.12348 0.12348 0.54512 1.00000
  Zn10 Zn 0.12348 0.54512 0.12348 1.00000
  Zn11 Zn 0.54512 0.12348 0.12348 1.00000

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