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Sc4Hg5Pt2

Alexandria ALEX

Alex-ID: agm005674322 · Space group: P2/m (#10)

Basic Information

Formula
Sc4Hg5Pt2
Alex-ID
agm005674322
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.82
ų
Cell a
3.3442
Å
Cell b
7.4972
Å
Cell c
9.4309
Å
α angle
94.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Hg5Pt2
Sc
4.00 · 36.4%
Hg
5.00 · 45.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.5900
eV/atom
Corrected total energy
-45.7968
eV
Raw total energy
-45.7968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.3293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Sc3Hg3Pt2 Sc5(Hg2Pt)2 Hg

Computed at

2023-06-22 12:58:06.842370

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: agm005674322).

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 agm005674322
data_agm005674322
_cell_length_a     3.34419
_cell_length_b     7.49719
_cell_length_c     9.43092
_cell_angle_alpha  94.19270
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.81986
_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 0.50000 0.78688 0.56398 1.00000
  Sc2 Sc 0.50000 0.18273 0.85258 1.00000
  Sc3 Sc 0.50000 0.21312 0.43602 1.00000
  Sc4 Sc 0.50000 0.81727 0.14742 1.00000
  Hg1 Hg 0.00000 0.53249 0.33463 1.00000
  Hg2 Hg 0.00000 0.16364 0.13531 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.83636 0.86469 1.00000
  Hg5 Hg 0.00000 0.46751 0.66537 1.00000
  Pt1 Pt 0.00000 0.07979 0.63995 1.00000
  Pt2 Pt 0.00000 0.92021 0.36005 1.00000
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