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Sm(CuAu2)4

Alexandria ALEX

Alex-ID: agm003672016 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(CuAu2)4
Alex-ID
agm003672016
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.47
ų
Cell a
5.3122
Å
Cell b
7.0356
Å
Cell c
7.0356
Å
α angle
81.81
°
β angle
67.82
°
γ angle
67.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(CuAu2)4
Sm
1.00 · 7.7%
Cu
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.2331
eV/atom
Corrected total energy
-50.6127
eV
Raw total energy
-50.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Cu2Au5 Sm14Au51 Cu

Computed at

2022-04-20 21:22:03.139974

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: agm003672016).

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 agm003672016
data_agm003672016
_cell_length_a     5.31215
_cell_length_b     7.03556
_cell_length_c     7.03556
_cell_angle_alpha  81.80615
_cell_angle_beta   67.81974
_cell_angle_gamma  67.81974
_cell_volume       225.47111
_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 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.33798 0.66202 1.00000
  Au2 Au 1.00000 0.66202 0.33798 1.00000
  Au3 Au 0.33798 0.66202 0.66202 1.00000
  Au4 Au 0.66202 0.33798 0.33798 1.00000
  Au5 Au 0.50000 0.78102 0.21898 1.00000
  Au6 Au 0.50000 0.21898 0.78102 1.00000
  Au7 Au 0.28102 0.21898 0.21898 1.00000
  Au8 Au 0.71898 0.78102 0.78102 1.00000
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