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SmCo2Au

Alexandria ALEX

Alex-ID: agm002263151 · Space group: Cmcm (#63)

Basic Information

Formula
SmCo2Au
Alex-ID
agm002263151
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
142.83
ų
Cell a
4.4900
Å
Cell b
5.5321
Å
Cell c
6.2903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCo2Au
Co
4.00 · 50.0%
Au
2.00 · 25.0%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
-0.1650
eV/atom
Corrected total energy
-45.8171
eV
Raw total energy
-45.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.8118
Total magnetisation
5.3993
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Co SmAu

Computed at

2018-09-17 20:45:36

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: agm002263151).

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 agm002263151
data_agm002263151
_cell_length_a     4.49003
_cell_length_b     5.53213
_cell_length_c     6.29029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.91365
_cell_volume       142.83437
_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
  Co1 Co 0.89715 0.79481 0.43057 1.00000
  Co2 Co 0.10285 0.20519 0.56943 1.00000
  Co3 Co 0.10285 0.20519 0.93057 1.00000
  Co4 Co 0.89715 0.79481 0.06943 1.00000
  Au1 Au 0.29735 0.59508 0.25000 1.00000
  Au2 Au 0.70265 0.40492 0.75000 1.00000
  Sm1 Sm 0.59551 0.19096 0.25000 1.00000
  Sm2 Sm 0.40449 0.80904 0.75000 1.00000
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