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Zn(BC10)2

Alexandria ALEX

Alex-ID: agm070938262 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Zn(BC10)2
Alex-ID
agm070938262
Elements
3
Sites
23
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
150.98
ų
Cell a
6.6856
Å
Cell b
6.5634
Å
Cell c
5.2501
Å
α angle
67.89
°
β angle
65.44
°
γ angle
46.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(BC10)2
Zn
1.00 · 4.3%
B
2.00 · 8.7%
C
20.00 · 87.0%

Energy & Stability

Energy above hull
0.4985
eV/atom
Formation energy
0.4875
eV/atom
Corrected total energy
-187.8992
eV
Raw total energy
-187.8992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3866
eV
DOS at Fermi level
0.9554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C20_2_spg69

Decomposition

B4C Zn C

Computed at

2024-07-18 16:59:09.673198

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: agm070938262).

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 agm070938262
data_agm070938262
_cell_length_a     6.68563
_cell_length_b     6.56341
_cell_length_c     5.25010
_cell_angle_alpha  67.88565
_cell_angle_beta   65.43613
_cell_angle_gamma  46.67823
_cell_volume       150.97756
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.78594 0.78594 0.21406 1.00000
  B2 B 0.21406 0.21406 0.78594 1.00000
  C1 C 0.39350 0.35716 0.27555 1.00000
  C2 C 0.60650 0.64284 0.72445 1.00000
  C3 C 0.97379 0.27555 0.35716 1.00000
  C4 C 0.02621 0.72445 0.64284 1.00000
  C5 C 0.27555 0.97379 0.39350 1.00000
  C6 C 0.72445 0.02621 0.60650 1.00000
  C7 C 0.35716 0.39350 0.97379 1.00000
  C8 C 0.64284 0.60650 0.02621 1.00000
  C9 C 0.47340 0.11764 0.88236 1.00000
  C10 C 0.52660 0.88236 0.11764 1.00000
  C11 C 0.88236 0.52660 0.47340 1.00000
  C12 C 0.11764 0.47340 0.52660 1.00000
  C13 C 0.28698 0.71302 0.50565 1.00000
  C14 C 0.71302 0.28698 0.49435 1.00000
  C15 C 0.49435 0.50565 0.71302 1.00000
  C16 C 0.50565 0.49435 0.28698 1.00000
  C17 C 0.04185 0.59822 0.95815 1.00000
  C18 C 0.95815 0.40178 0.04185 1.00000
  C19 C 0.40178 0.95815 0.59822 1.00000
  C20 C 0.59822 0.04185 0.40178 1.00000
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