Zn23(BC2)2

Alexandria ALEX

Alex-ID: agm007903136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Zn23(BC2)2

Alex-ID

agm007903136

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

437.69

Å³

Cell a

6.4164

Cell b

9.4508

Cell c

9.8902

α angle

121.40

β angle

113.14

γ angle

94.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn23(BC2)2

23.00 · 79.3%

2.00 · 6.9%

4.00 · 13.8%

Energy & Stability

Energy above hull

0.4602

eV/atom

Formation energy

0.4514

eV/atom

Corrected total energy

-66.5599

Raw total energy

-66.5599

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1310

DOS at Fermi level

4.8853

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C23_2_spg1

Decomposition

B4C Zn C

Computed at

2024-06-24 11:52:10.269389

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: agm007903136).

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 agm007903136
data_agm007903136
_cell_length_a     6.41640
_cell_length_b     9.45076
_cell_length_c     9.89015
_cell_angle_alpha  121.40484
_cell_angle_beta   113.13862
_cell_angle_gamma  94.81803
_cell_volume       437.68831
_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 0.58519 0.18226 0.04286 1.00000
  Zn2 Zn 0.37670 0.48303 0.45893 1.00000
  Zn3 Zn 0.17242 0.16674 0.74784 1.00000
  Zn4 Zn 0.81362 0.86293 0.58160 1.00000
  Zn5 Zn 0.18625 0.91279 0.91928 1.00000
  Zn6 Zn 0.06376 0.02637 0.31027 1.00000
  Zn7 Zn 0.73086 0.88770 0.95619 1.00000
  Zn8 Zn 0.17754 0.66778 0.33505 1.00000
  Zn9 Zn 0.67724 0.79502 0.23739 1.00000
  Zn10 Zn 0.20334 0.75643 0.10240 1.00000
  Zn11 Zn 0.90429 0.30154 0.95655 1.00000
  Zn12 Zn 0.84346 0.60630 0.74112 1.00000
  Zn13 Zn 0.80961 0.43808 0.40730 1.00000
  Zn14 Zn 0.27185 0.58905 0.83946 1.00000
  Zn15 Zn 0.11096 0.16992 0.14007 1.00000
  Zn16 Zn 0.35315 0.30987 0.61769 1.00000
  Zn17 Zn 0.29841 0.75478 0.66128 1.00000
  Zn18 Zn 0.44681 0.46211 0.12252 1.00000
  Zn19 Zn 0.51801 0.03907 0.43341 1.00000
  Zn20 Zn 0.51260 0.01559 0.69445 1.00000
  Zn21 Zn 0.71502 0.54770 0.95358 1.00000
  Zn22 Zn 0.90119 0.29371 0.60553 1.00000
  Zn23 Zn 0.63312 0.09292 0.24020 1.00000
  B1 B 0.51356 0.59921 0.74163 1.00000
  B2 B 0.54276 0.30779 0.90921 1.00000
  C1 C 0.82107 0.11526 0.67837 1.00000
  C2 C 0.98412 0.76650 0.21406 1.00000
  C3 C 0.95509 0.70333 0.62206 1.00000
  C4 C 0.22086 0.42288 0.20793 1.00000

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