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ZnB

Alexandria ALEX

Alex-ID: agm004467445 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
ZnB
Alex-ID
agm004467445
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
198.92
ų
Cell a
5.3401
Å
Cell b
6.0311
Å
Cell c
6.1763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnB
Zn
8.00 · 50.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4163
eV/atom
Formation energy
0.4163
eV/atom
Corrected total energy
-56.9842
eV
Raw total energy
-56.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
2.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2407_spg19

Decomposition

B Zn

Computed at

2022-05-29 13:19:08.760334

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: agm004467445).

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 agm004467445
data_agm004467445
_cell_length_a     5.34006
_cell_length_b     6.03108
_cell_length_c     6.17632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.91659
_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 0.72793 0.14361 0.25313 1.00000
  Zn2 Zn 0.22793 0.35639 0.74687 1.00000
  Zn3 Zn 0.27207 0.64361 0.24687 1.00000
  Zn4 Zn 0.77207 0.85639 0.75313 1.00000
  Zn5 Zn 0.30880 0.86329 0.89824 1.00000
  Zn6 Zn 0.80880 0.63671 0.10176 1.00000
  Zn7 Zn 0.69120 0.36329 0.60176 1.00000
  Zn8 Zn 0.19120 0.13671 0.39824 1.00000
  B1 B 0.35814 0.18843 0.06954 1.00000
  B2 B 0.85814 0.31157 0.93046 1.00000
  B3 B 0.64186 0.68843 0.43046 1.00000
  B4 B 0.14186 0.81157 0.56954 1.00000
  B5 B 0.40129 0.66769 0.59200 1.00000
  B6 B 0.90129 0.83231 0.40800 1.00000
  B7 B 0.59871 0.16769 0.90800 1.00000
  B8 B 0.09871 0.33231 0.09200 1.00000
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