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Ac2ErInAu6

Alexandria ALEX

Alex-ID: agm004943676 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac2ErInAu6
Alex-ID
agm004943676
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
298.62
ų
Cell a
7.5026
Å
Cell b
7.5026
Å
Cell c
7.5026
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ErInAu6
Ac
2.00 · 20.0%
Er
1.00 · 10.0%
In
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5208
eV/atom
Formation energy
-0.2654
eV/atom
Corrected total energy
-37.8675
eV
Raw total energy
-37.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

ErAu2 AcAu2 Ac(InAu)2

Computed at

2023-01-11 19:12:02.501474

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: agm004943676).

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 agm004943676
data_agm004943676
_cell_length_a     7.50257
_cell_length_b     7.50256
_cell_length_c     7.50259
_cell_angle_alpha  59.99981
_cell_angle_beta   59.99979
_cell_angle_gamma  89.99944
_cell_volume       298.61758
_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 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.24724 0.75276 1.00000 1.00000
  Au2 Au 0.75275 0.75275 1.00000 1.00000
  Au3 Au 0.24724 0.24724 0.50551 1.00000
  Au4 Au 0.75276 0.24724 0.00000 1.00000
  Au5 Au 0.24725 0.24725 0.00000 1.00000
  Au6 Au 0.75276 0.75276 0.49449 1.00000
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