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Sm4In2HAu4

Alexandria ALEX

Alex-ID: agm073028048 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Sm4In2HAu4
Alex-ID
agm073028048
Elements
4
Sites
11
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
251.10
ų
Cell a
7.9259
Å
Cell b
7.9259
Å
Cell c
3.9971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4In2HAu4
Sm
4.00 · 36.4%
In
2.00 · 18.2%
H
1.00 · 9.1%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.6882
eV/atom
Corrected total energy
-48.3527
eV
Raw total energy
-48.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_85_spg83

Decomposition

SmHAu Sm2InAu2 SmInAu

Computed at

2024-10-29 01:11:31

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: agm073028048).

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 agm073028048
data_agm073028048
_cell_length_a     7.92594
_cell_length_b     7.92594
_cell_length_c     3.99714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.10233
_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 0.32867 0.17003 0.50000 1.00000
  Sm2 Sm 0.67133 0.82997 0.50000 1.00000
  Sm3 Sm 0.17003 0.67133 0.50000 1.00000
  Sm4 Sm 0.82997 0.32867 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.62885 0.12975 0.00000 1.00000
  Au2 Au 0.37115 0.87025 0.00000 1.00000
  Au3 Au 0.12975 0.37115 0.00000 1.00000
  Au4 Au 0.87025 0.62885 0.00000 1.00000
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