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SmZnAu

Alexandria ALEX

Alex-ID: agm069783753 · Space group: Imm2 (#44)

Basic Information

Formula
SmZnAu
Alex-ID
agm069783753
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
130.78
ų
Cell a
5.8272
Å
Cell b
5.8272
Å
Cell c
5.8272
Å
α angle
133.82
°
β angle
103.36
°
γ angle
94.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnAu
Sm
2.00 · 33.3%
Zn
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.6429
eV/atom
Corrected total energy
-22.4156
eV
Raw total energy
-22.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
4.3548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4851_spg1

Decomposition

SmZnAu

Computed at

2024-11-26 10:57:55.580122

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: agm069783753).

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 agm069783753
data_agm069783753
_cell_length_a     5.82723
_cell_length_b     5.82723
_cell_length_c     5.82723
_cell_angle_alpha  133.82327
_cell_angle_beta   103.36262
_cell_angle_gamma  94.38457
_cell_volume       130.77662
_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 0.88096 0.38096 0.50000 1.00000
  Sm2 Sm 0.32391 0.32391 0.00000 1.00000
  Zn1 Zn 0.31407 0.01973 0.29434 1.00000
  Zn2 Zn 0.72538 0.01973 0.70566 1.00000
  Au1 Au 0.91128 0.68809 0.22319 1.00000
  Au2 Au 0.46490 0.68809 0.77681 1.00000
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