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ScZn5Hg3

Alexandria ALEX

Alex-ID: agm072239487 · Space group: C2/m (#12)

Basic Information

Formula
ScZn5Hg3
Alex-ID
agm072239487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.09
ų
Cell a
6.0024
Å
Cell b
6.0024
Å
Cell c
6.5520
Å
α angle
62.02
°
β angle
62.02
°
γ angle
91.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn5Hg3
Sc
1.00 · 11.1%
Zn
5.00 · 55.6%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.0273
eV/atom
Corrected total energy
-14.0510
eV
Raw total energy
-14.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1179_spg12

Decomposition

ScZn6 ScZn3 Hg

Computed at

2024-09-24 20:02:01.341178

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: agm072239487).

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 agm072239487
data_agm072239487
_cell_length_a     6.00244
_cell_length_b     6.00244
_cell_length_c     6.55196
_cell_angle_alpha  62.01628
_cell_angle_beta   62.01628
_cell_angle_gamma  91.18398
_cell_volume       175.09065
_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 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.18739 0.47974 0.02709 1.00000
  Zn3 Zn 0.81261 0.52026 0.97291 1.00000
  Zn4 Zn 0.47974 0.18739 0.02709 1.00000
  Zn5 Zn 0.52026 0.81261 0.97291 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
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