ScZn6
Alexandria ALEXAlex-ID: agm005287513 · Space group: Immm (#71)
Basic Information
Formula
ScZn6
Alex-ID
agm005287513
Elements
2
Sites
84
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,333.77
ų
Cell a
12.0113
Å
Cell b
12.0113
Å
Cell c
12.0113
Å
α angle
110.05
°
β angle
109.66
°
γ angle
108.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScZn6
Sc
12.00 · 14.3%
Zn
72.00 · 85.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2192
eV/atom
Corrected total energy
-186.4262
eV
Raw total energy
-186.4262
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
20.1716
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6_30_spg71
Decomposition
ScZn6
Computed at
2023-04-20 00:27:02.956252
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: agm005287513).
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 agm005287513
data_agm005287513
_cell_length_a 12.01125
_cell_length_b 12.01125
_cell_length_c 12.01125
_cell_angle_alpha 110.05286
_cell_angle_beta 109.65667
_cell_angle_gamma 108.70707
_cell_volume 1333.76644
_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 0.19335 0.89507 0.70172 1.00000
Sc2 Sc 0.80665 0.10493 0.29828 1.00000
Sc3 Sc 0.19335 0.49162 0.29828 1.00000
Sc4 Sc 0.80665 0.50838 0.70172 1.00000
Sc5 Sc 0.70159 0.18678 0.88837 1.00000
Sc6 Sc 0.29841 0.81322 0.11163 1.00000
Sc7 Sc 0.29841 0.18678 0.48519 1.00000
Sc8 Sc 0.70159 0.81322 0.51481 1.00000
Sc9 Sc 0.88900 0.69680 0.19220 1.00000
Sc10 Sc 0.11100 0.30320 0.80780 1.00000
Sc11 Sc 0.49540 0.30320 0.19220 1.00000
Sc12 Sc 0.50460 0.69680 0.80780 1.00000
Zn1 Zn 0.19007 0.50000 0.69007 1.00000
Zn2 Zn 0.80993 0.50000 0.30993 1.00000
Zn3 Zn 0.69333 0.19333 0.50000 1.00000
Zn4 Zn 0.30667 0.80667 0.50000 1.00000
Zn5 Zn 0.50000 0.69159 0.19159 1.00000
Zn6 Zn 0.50000 0.30841 0.80841 1.00000
Zn7 Zn 0.46603 0.13938 0.91857 1.00000
Zn8 Zn 0.77919 0.86062 0.32665 1.00000
Zn9 Zn 0.22081 0.54746 0.08143 1.00000
Zn10 Zn 0.53397 0.45254 0.67335 1.00000
Zn11 Zn 0.91964 0.45770 0.14314 1.00000
Zn12 Zn 0.31457 0.77650 0.85686 1.00000
Zn13 Zn 0.08036 0.22350 0.53806 1.00000
Zn14 Zn 0.68543 0.54230 0.46194 1.00000
Zn15 Zn 0.14097 0.91398 0.45383 1.00000
Zn16 Zn 0.85903 0.31286 0.77301 1.00000
Zn17 Zn 0.53985 0.08602 0.22699 1.00000
Zn18 Zn 0.46015 0.68714 0.54617 1.00000
Zn19 Zn 0.53397 0.86062 0.08143 1.00000
Zn20 Zn 0.22081 0.13938 0.67335 1.00000
Zn21 Zn 0.77919 0.45254 0.91857 1.00000
Zn22 Zn 0.46603 0.54746 0.32665 1.00000
Zn23 Zn 0.08036 0.54230 0.85686 1.00000
Zn24 Zn 0.68543 0.22350 0.14314 1.00000
Zn25 Zn 0.91964 0.77650 0.46194 1.00000
Zn26 Zn 0.31457 0.45770 0.53806 1.00000
Zn27 Zn 0.85903 0.08602 0.54617 1.00000
Zn28 Zn 0.14097 0.68714 0.22699 1.00000
Zn29 Zn 0.46015 0.91398 0.77301 1.00000
Zn30 Zn 0.53985 0.31286 0.45383 1.00000
Zn31 Zn 0.26030 0.16505 0.90475 1.00000
Zn32 Zn 0.73970 0.83495 0.09525 1.00000
Zn33 Zn 0.26030 0.35554 0.09525 1.00000
Zn34 Zn 0.73970 0.64446 0.90475 1.00000
Zn35 Zn 0.90666 0.23818 0.14484 1.00000
Zn36 Zn 0.09334 0.76182 0.85516 1.00000
Zn37 Zn 0.09334 0.23818 0.33152 1.00000
Zn38 Zn 0.90666 0.76182 0.66848 1.00000
Zn39 Zn 0.13802 0.90957 0.22846 1.00000
Zn40 Zn 0.86198 0.09043 0.77154 1.00000
Zn41 Zn 0.31889 0.09043 0.22846 1.00000
Zn42 Zn 0.68111 0.90957 0.77154 1.00000
Zn43 Zn 0.32576 0.00303 0.00039 1.00000
Zn44 Zn 0.99736 0.99697 0.32273 1.00000
Zn45 Zn 0.00264 0.32537 0.99961 1.00000
Zn46 Zn 0.67424 0.67463 0.67727 1.00000
Zn47 Zn 0.67424 0.99697 0.99961 1.00000
Zn48 Zn 0.00264 0.00303 0.67727 1.00000
Zn49 Zn 0.99736 0.67463 0.00039 1.00000
Zn50 Zn 0.32576 0.32537 0.32273 1.00000
Zn51 Zn 0.40519 0.05662 0.65143 1.00000
Zn52 Zn 0.59481 0.94338 0.34857 1.00000
Zn53 Zn 0.40519 0.75376 0.34857 1.00000
Zn54 Zn 0.59481 0.24624 0.65143 1.00000
Zn55 Zn 0.65512 0.40284 0.05796 1.00000
Zn56 Zn 0.34488 0.59716 0.94204 1.00000
Zn57 Zn 0.34488 0.40284 0.74772 1.00000
Zn58 Zn 0.65512 0.59716 0.25228 1.00000
Zn59 Zn 0.05726 0.65183 0.40544 1.00000
Zn60 Zn 0.94274 0.34817 0.59456 1.00000
Zn61 Zn 0.75361 0.34817 0.40544 1.00000
Zn62 Zn 0.24639 0.65183 0.59456 1.00000
Zn63 Zn 0.40413 0.00000 0.40413 1.00000
Zn64 Zn 0.59587 0.00000 0.59587 1.00000
Zn65 Zn 0.41186 0.41186 0.00000 1.00000
Zn66 Zn 0.58814 0.58814 0.00000 1.00000
Zn67 Zn 0.00000 0.40437 0.40437 1.00000
Zn68 Zn 0.00000 0.59563 0.59563 1.00000
Zn69 Zn 0.08607 0.99616 0.91009 1.00000
Zn70 Zn 0.91393 0.00384 0.08991 1.00000
Zn71 Zn 0.08607 0.17598 0.08991 1.00000
Zn72 Zn 0.91393 0.82402 0.91009 1.00000
