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CaSc4Hg

Alexandria ALEX

Alex-ID: agm005473909 · Space group: F-43m (#216)

Basic Information

Formula
CaSc4Hg
Alex-ID
agm005473909
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
157.33
ų
Cell a
6.0596
Å
Cell b
6.0596
Å
Cell c
6.0596
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc4Hg
Ca
1.00 · 16.7%
Sc
4.00 · 66.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3860
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-26.4636
eV
Raw total energy
-26.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
7.9649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc2Hg Ca2Hg Sc

Computed at

2023-03-19 06:58:20.802501

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: agm005473909).

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 agm005473909
data_agm005473909
_cell_length_a     6.05962
_cell_length_b     6.05962
_cell_length_c     6.05962
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       157.33315
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.87645 0.37452 0.37452 1.00000
  Sc2 Sc 0.37452 0.37452 0.87645 1.00000
  Sc3 Sc 0.37452 0.87645 0.37452 1.00000
  Sc4 Sc 0.37452 0.37452 0.37452 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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