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Ac2Ge3Au5

Alexandria ALEX

Alex-ID: agm005583085 · Space group: Ibam (#72)

Basic Information

Formula
Ac2Ge3Au5
Alex-ID
agm005583085
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
454.50
ų
Cell a
6.5468
Å
Cell b
9.0555
Å
Cell c
9.0555
Å
α angle
70.84
°
β angle
68.81
°
γ angle
68.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge3Au5
Ac
4.00 · 20.0%
Ge
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.6012
eV/atom
Corrected total energy
-88.9358
eV
Raw total energy
-88.9358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

AcAu6 Ac(GeAu)2 AcAu3

Computed at

2023-06-24 11:27:56.601189

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: agm005583085).

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 agm005583085
data_agm005583085
_cell_length_a     6.54682
_cell_length_b     9.05548
_cell_length_c     9.05548
_cell_angle_alpha  70.84362
_cell_angle_beta   68.80861
_cell_angle_gamma  68.80862
_cell_volume       454.49882
_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 0.12843 0.62729 0.11585 1.00000
  Ac2 Ac 0.62843 0.11585 0.62729 1.00000
  Ac3 Ac 0.87157 0.37271 0.88415 1.00000
  Ac4 Ac 0.37157 0.88415 0.37271 1.00000
  Ge1 Ge 0.37957 0.48594 0.75493 1.00000
  Ge2 Ge 0.87957 0.75493 0.48594 1.00000
  Ge3 Ge 0.62043 0.51406 0.24507 1.00000
  Ge4 Ge 0.12043 0.24507 0.51406 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.38106 0.24318 0.99469 1.00000
  Au2 Au 0.88106 0.99469 0.24318 1.00000
  Au3 Au 0.61894 0.75682 0.00531 1.00000
  Au4 Au 0.11894 0.00531 0.75682 1.00000
  Au5 Au 0.51493 0.73507 0.73507 1.00000
  Au6 Au 0.48507 0.26493 0.26493 1.00000
  Au7 Au 0.75000 0.50000 0.50000 1.00000
  Au8 Au 0.25000 0.50000 0.50000 1.00000
  Au9 Au 0.98507 0.26493 0.26493 1.00000
  Au10 Au 0.01493 0.73507 0.73507 1.00000
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