Navigation

HEAS Data Platform · Materials Science Database

Sm2InAu4

Alexandria ALEX

Alex-ID: agm006014107 · Space group: R-3m (#166)

Basic Information

Formula
Sm2InAu4
Alex-ID
agm006014107
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.49
ų
Cell a
4.6969
Å
Cell b
4.6969
Å
Cell c
9.5269
Å
α angle
75.73
°
β angle
75.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2InAu4
Au
4.00 · 57.1%
Sm
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.5843
eV/atom
Corrected total energy
-29.4161
eV
Raw total energy
-29.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2680_spg12

Decomposition

SmInAu2 SmAu2

Computed at

2023-10-01 13:37:57

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: agm006014107).

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 agm006014107
data_agm006014107
_cell_length_a     4.69694
_cell_length_b     4.69693
_cell_length_c     9.52686
_cell_angle_alpha  75.72883
_cell_angle_beta   75.72883
_cell_angle_gamma  59.99983
_cell_volume       174.48607
_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
  Au1 Au 0.86210 0.86210 0.41372 1.00000
  Au2 Au 0.13790 0.13790 0.58628 1.00000
  Au3 Au 0.63221 0.63221 0.10336 1.00000
  Au4 Au 0.36779 0.36779 0.89664 1.00000
  Sm1 Sm 0.75219 0.75219 0.74342 1.00000
  Sm2 Sm 0.24781 0.24781 0.25658 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link