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Sc3(Hg2Pd)2

Alexandria ALEX

Alex-ID: agm005686957 · Space group: C2/c (#15)

Basic Information

Formula
Sc3(Hg2Pd)2
Alex-ID
agm005686957
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.59
ų
Cell a
5.1018
Å
Cell b
8.6382
Å
Cell c
8.6382
Å
α angle
75.81
°
β angle
82.21
°
γ angle
82.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Hg2Pd)2
Sc
6.00 · 33.3%
Hg
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-69.5492
eV
Raw total energy
-69.5492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
9.0623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Sc3Hg3Pd2 Hg

Computed at

2023-06-28 05:26:56.366605

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: agm005686957).

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 agm005686957
data_agm005686957
_cell_length_a     5.10176
_cell_length_b     8.63822
_cell_length_c     8.63823
_cell_angle_alpha  75.81173
_cell_angle_beta   82.20825
_cell_angle_gamma  82.20826
_cell_volume       363.58594
_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 0.07725 0.96892 0.69691 1.00000
  Sc2 Sc 0.42275 0.30309 0.03108 1.00000
  Sc3 Sc 0.92275 0.03108 0.30309 1.00000
  Sc4 Sc 0.57725 0.69691 0.96892 1.00000
  Sc5 Sc 0.25000 0.39316 0.60684 1.00000
  Sc6 Sc 0.75000 0.60684 0.39316 1.00000
  Hg1 Hg 0.52675 0.07808 0.80610 1.00000
  Hg2 Hg 0.97325 0.19390 0.92192 1.00000
  Hg3 Hg 0.47325 0.92192 0.19390 1.00000
  Hg4 Hg 0.02675 0.80610 0.07808 1.00000
  Hg5 Hg 0.63487 0.83263 0.60238 1.00000
  Hg6 Hg 0.86513 0.39762 0.16737 1.00000
  Hg7 Hg 0.36513 0.16737 0.39762 1.00000
  Hg8 Hg 0.13487 0.60238 0.83263 1.00000
  Pd1 Pd 0.18226 0.73613 0.48437 1.00000
  Pd2 Pd 0.31774 0.51563 0.26387 1.00000
  Pd3 Pd 0.81774 0.26387 0.51563 1.00000
  Pd4 Pd 0.68226 0.48437 0.73613 1.00000
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