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ScZn(HBr4)2

Alexandria ALEX

Alex-ID: agm007547560 · Space group: P-1 (#2)

Basic Information

Formula
ScZn(HBr4)2
Alex-ID
agm007547560
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.68
ų
Cell a
7.6050
Å
Cell b
7.0922
Å
Cell c
6.7152
Å
α angle
88.81
°
β angle
83.46
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn(HBr4)2
Sc
1.00 · 8.3%
Zn
1.00 · 8.3%
H
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.7801
eV/atom
Corrected total energy
-36.8335
eV
Raw total energy
-36.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_373_spg2

Decomposition

ZnBr2 Br ScBr3 HBr

Computed at

2024-03-05 11:04:55.140629

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: agm007547560).

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 agm007547560
data_agm007547560
_cell_length_a     7.60505
_cell_length_b     7.09220
_cell_length_c     6.71516
_cell_angle_alpha  88.80876
_cell_angle_beta   83.45992
_cell_angle_gamma  88.70799
_cell_volume       359.68343
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.31703 0.73545 0.70952 1.00000
  H2 H 0.68297 0.26455 0.29048 1.00000
  Br1 Br 0.76347 0.18627 0.80130 1.00000
  Br2 Br 0.94777 0.25594 0.28476 1.00000
  Br3 Br 0.73367 0.79704 0.17147 1.00000
  Br4 Br 0.23653 0.81373 0.19870 1.00000
  Br5 Br 0.05223 0.74406 0.71524 1.00000
  Br6 Br 0.26633 0.20296 0.82853 1.00000
  Br7 Br 0.48166 0.26402 0.28649 1.00000
  Br8 Br 0.51834 0.73598 0.71351 1.00000
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