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AcSmAu4

Alexandria ALEX

Alex-ID: agm005778168 · Space group: Pmmm (#47)

Basic Information

Formula
AcSmAu4
Alex-ID
agm005778168
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
149.79
ų
Cell a
3.7628
Å
Cell b
4.9227
Å
Cell c
8.0865
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

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
0.0125
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-26.7776
eV
Raw total energy
-26.7776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.8553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

SmAu2 AcAu2

Computed at

2023-08-05 04:03:23.584485

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: agm005778168).

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 agm005778168
data_agm005778168
_cell_length_a     3.76277
_cell_length_b     4.92274
_cell_length_c     8.08651
_cell_angle_alpha  90.01029
_cell_angle_beta   89.99858
_cell_angle_gamma  89.99903
_cell_volume       149.78756
_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 0.99860 0.99727 0.49814 1.00000
  Sm1 Sm 0.99860 0.49727 0.99813 1.00000
  Au1 Au 0.49857 0.99723 0.16513 1.00000
  Au2 Au 0.49854 0.99736 0.83117 1.00000
  Au3 Au 0.49861 0.49731 0.67364 1.00000
  Au4 Au 0.49860 0.49727 0.32261 1.00000
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