Navigation

HEAS Data Platform · Materials Science Database

SmEr2ScHg4

Alexandria ALEX

Alex-ID: agm044599532 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmEr2ScHg4
Alex-ID
agm044599532
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
398.56
ų
Cell a
7.3711
Å
Cell b
7.3711
Å
Cell c
7.3355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2ScHg4
Sm
2.00 · 12.5%
Er
4.00 · 25.0%
Sc
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-49.9621
eV
Raw total energy
-49.9621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
16.7018
Total magnetisation
1.2708
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

ErSc5Hg6 SmEr4Hg5 SmErHg2

Computed at

2025-02-12 22:49:22

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: agm044599532).

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 agm044599532
data_agm044599532
_cell_length_a     7.37109
_cell_length_b     7.37109
_cell_length_c     7.33551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.56045
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74279 0.74279 0.74260 1.00000
  Hg2 Hg 0.74279 0.74279 0.25740 1.00000
  Hg3 Hg 0.25721 0.25721 0.74260 1.00000
  Hg4 Hg 0.25721 0.25721 0.25740 1.00000
  Hg5 Hg 0.74279 0.25721 0.74260 1.00000
  Hg6 Hg 0.25721 0.74279 0.74260 1.00000
  Hg7 Hg 0.74279 0.25721 0.25740 1.00000
  Hg8 Hg 0.25721 0.74279 0.25740 1.00000
Get direct link