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LaSc3Hg4

Alexandria ALEX

Alex-ID: agm005961201 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaSc3Hg4
Alex-ID
agm005961201
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
383.36
ų
Cell a
5.0682
Å
Cell b
7.4624
Å
Cell c
10.1360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSc3Hg4
Sc
6.00 · 37.5%
Hg
8.00 · 50.0%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.3765
eV/atom
Corrected total energy
-56.7558
eV
Raw total energy
-56.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.4129
Total magnetisation
1.3561
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

ScHg LaHg

Computed at

2023-10-04 22:47:56.935135

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: agm005961201).

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 agm005961201
data_agm005961201
_cell_length_a     5.06824
_cell_length_b     7.46244
_cell_length_c     10.13599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.35742
_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
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.49928 0.00000 0.75000 1.00000
  Sc4 Sc 0.50072 0.00000 0.25000 1.00000
  Sc5 Sc 0.49977 0.50000 0.75000 1.00000
  Sc6 Sc 0.50023 0.50000 0.25000 1.00000
  Hg1 Hg 0.50000 0.77519 0.00000 1.00000
  Hg2 Hg 0.50000 0.77519 0.50000 1.00000
  Hg3 Hg 0.50000 0.22481 0.00000 1.00000
  Hg4 Hg 0.50000 0.22481 0.50000 1.00000
  Hg5 Hg 0.99924 0.77519 0.75000 1.00000
  Hg6 Hg 0.00076 0.77519 0.25000 1.00000
  Hg7 Hg 0.00076 0.22481 0.25000 1.00000
  Hg8 Hg 0.99924 0.22481 0.75000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
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