Zn(Cr11C3)2

Alexandria ALEX

Alex-ID: agm023472425 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Zn(Cr11C3)2

Alex-ID

agm023472425

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

295.49

Å³

Cell a

7.4763

Cell b

7.4763

Cell c

7.4763

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(Cr11C3)2

1.00 · 3.4%

22.00 · 75.9%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1018

eV/atom

Corrected total energy

-271.2870

Raw total energy

-271.2870

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.7293

Total magnetisation

0.0008

μB

Additional Information

Prototype ID

AB6C22_1_spg225

Decomposition

Zn(Cr11C3)2

Computed at

2024-08-25 15:31:11.052063

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: agm023472425).

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 agm023472425
data_agm023472425
_cell_length_a     7.47629
_cell_length_b     7.47629
_cell_length_c     7.47629
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       295.49020
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.75000 0.75000 0.75000 1.00000
  Cr2 Cr 0.25000 0.25000 0.25000 1.00000
  Cr3 Cr 0.35852 0.88049 0.88049 1.00000
  Cr4 Cr 0.88049 0.88049 0.35852 1.00000
  Cr5 Cr 0.88049 0.88049 0.88049 1.00000
  Cr6 Cr 0.88049 0.35852 0.88049 1.00000
  Cr7 Cr 0.64148 0.11951 0.11951 1.00000
  Cr8 Cr 0.11951 0.11951 0.64148 1.00000
  Cr9 Cr 0.11951 0.11951 0.11951 1.00000
  Cr10 Cr 0.11951 0.64148 0.11951 1.00000
  Cr11 Cr 0.15601 0.84399 0.50000 1.00000
  Cr12 Cr 0.15601 0.50000 0.50000 1.00000
  Cr13 Cr 0.15601 0.50000 0.84399 1.00000
  Cr14 Cr 0.50000 0.50000 0.15601 1.00000
  Cr15 Cr 0.50000 0.84399 0.15601 1.00000
  Cr16 Cr 0.84399 0.50000 0.15601 1.00000
  Cr17 Cr 0.50000 0.50000 0.84399 1.00000
  Cr18 Cr 0.84399 0.50000 0.50000 1.00000
  Cr19 Cr 0.50000 0.84399 0.50000 1.00000
  Cr20 Cr 0.84399 0.15601 0.50000 1.00000
  Cr21 Cr 0.50000 0.15601 0.84399 1.00000
  Cr22 Cr 0.50000 0.15601 0.50000 1.00000
  C1 C 0.22140 0.22140 0.77860 1.00000
  C2 C 0.22140 0.77860 0.77860 1.00000
  C3 C 0.22140 0.77860 0.22140 1.00000
  C4 C 0.77860 0.77860 0.22140 1.00000
  C5 C 0.77860 0.22140 0.22140 1.00000
  C6 C 0.77860 0.22140 0.77860 1.00000

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