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AcSmAu4

Alexandria ALEX

Alex-ID: agm013235014 · Space group: Immm (#71)

Basic Information

Formula
AcSmAu4
Alex-ID
agm013235014
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.31
ų
Cell a
6.1113
Å
Cell b
6.1113
Å
Cell c
6.1113
Å
α angle
134.42
°
β angle
104.32
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmAu4
Ac
1.00 · 16.7%
Sm
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.7834
eV/atom
Corrected total energy
-26.6416
eV
Raw total energy
-26.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.9739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2247_spg8

Decomposition

SmAu2 AcAu2

Computed at

2024-11-27 17:49:23.471751

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: agm013235014).

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 agm013235014
data_agm013235014
_cell_length_a     6.11126
_cell_length_b     6.11126
_cell_length_c     6.11126
_cell_angle_alpha  134.41663
_cell_angle_beta   104.31521
_cell_angle_gamma  93.03081
_cell_volume       149.31006
_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
  Ac1 Ac 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.43352 0.16493 0.26859 1.00000
  Au2 Au 0.10366 0.83507 0.26859 1.00000
  Au3 Au 0.56648 0.83507 0.73141 1.00000
  Au4 Au 0.89634 0.16493 0.73141 1.00000
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