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SmTiAu4

Alexandria ALEX

Alex-ID: agm069539628 · Space group: C2/m (#12)

Basic Information

Formula
SmTiAu4
Alex-ID
agm069539628
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.41
ų
Cell a
5.0869
Å
Cell b
5.0869
Å
Cell c
7.3278
Å
α angle
70.45
°
β angle
109.55
°
γ angle
137.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTiAu4
Sm
1.00 · 16.7%
Ti
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.5771
eV/atom
Corrected total energy
-29.1903
eV
Raw total energy
-29.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1151
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_179_spg71

Decomposition

SmAu2 TiAu2

Computed at

2025-04-15 22:29:48

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: agm069539628).

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 agm069539628
data_agm069539628
_cell_length_a     5.08689
_cell_length_b     5.08689
_cell_length_c     7.32778
_cell_angle_alpha  70.44801
_cell_angle_beta   109.55199
_cell_angle_gamma  137.56913
_cell_volume       119.40663
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.65825 0.34175 0.29415 1.00000
  Au2 Au 0.34175 0.65825 0.70585 1.00000
  Au3 Au 0.66563 0.33437 0.85184 1.00000
  Au4 Au 0.33437 0.66563 0.14816 1.00000
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