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AcSmAu

Alexandria ALEX

Alex-ID: agm005652004 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
AcSmAu
Alex-ID
agm005652004
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
570.85
ų
Cell a
7.7066
Å
Cell b
9.6612
Å
Cell c
9.6612
Å
α angle
64.07
°
β angle
66.49
°
γ angle
66.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmAu
Ac
6.00 · 33.3%
Sm
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.5211
eV/atom
Corrected total energy
-82.0366
eV
Raw total energy
-82.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Ac7Au3 Sm2Au AcAu

Computed at

2023-06-18 12:24:59.180808

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: agm005652004).

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 agm005652004
data_agm005652004
_cell_length_a     7.70662
_cell_length_b     9.66120
_cell_length_c     9.66120
_cell_angle_alpha  64.07186
_cell_angle_beta   66.49408
_cell_angle_gamma  66.49408
_cell_volume       570.84617
_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 0.15804 0.05123 0.55122 1.00000
  Ac2 Ac 0.76048 0.94878 0.44878 1.00000
  Ac3 Ac 0.36442 0.75001 0.25001 1.00000
  Ac4 Ac 0.36444 0.24999 0.74999 1.00000
  Ac5 Ac 0.76048 0.44877 0.94877 1.00000
  Ac6 Ac 0.15803 0.55123 0.05123 1.00000
  Sm1 Sm 0.01711 0.00000 1.00000 1.00000
  Sm2 Sm 0.01711 0.50000 0.50000 1.00000
  Sm3 Sm 0.74376 0.37042 0.37043 1.00000
  Sm4 Sm 0.48461 0.62958 0.62957 1.00000
  Sm5 Sm 0.48461 0.12957 0.12958 1.00000
  Sm6 Sm 0.74376 0.87043 0.87042 1.00000
  Au1 Au 0.77734 0.25000 0.75000 1.00000
  Au2 Au 0.77734 0.75000 0.25000 1.00000
  Au3 Au 0.06600 0.17101 0.17101 1.00000
  Au4 Au 0.40803 0.82899 0.82899 1.00000
  Au5 Au 0.40803 0.32899 0.32899 1.00000
  Au6 Au 0.06601 0.67101 0.67101 1.00000
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