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Ac4TcAu

Alexandria ALEX

Alex-ID: agm005808355 · Space group: C2/c (#15)

Basic Information

Formula
Ac4TcAu
Alex-ID
agm005808355
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
411.12
ų
Cell a
6.8408
Å
Cell b
8.6814
Å
Cell c
8.6803
Å
α angle
110.95
°
β angle
107.14
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TcAu
Ac
8.00 · 66.7%
Tc
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-62.8181
eV
Raw total energy
-62.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
11.3903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Ac7Au3 Ac Tc

Computed at

2023-08-05 04:57:43.523500

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: agm005808355).

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 agm005808355
data_agm005808355
_cell_length_a     6.84076
_cell_length_b     8.68142
_cell_length_c     8.68030
_cell_angle_alpha  110.94967
_cell_angle_beta   107.13979
_cell_angle_gamma  107.16417
_cell_volume       411.11931
_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 0.79299 0.64240 0.77810 1.00000
  Ac2 Ac 0.08565 0.94630 0.29042 1.00000
  Ac3 Ac 0.70690 0.22179 0.35762 1.00000
  Ac4 Ac 0.41409 0.70947 0.05357 1.00000
  Ac5 Ac 0.58591 0.29053 0.94643 1.00000
  Ac6 Ac 0.29310 0.77821 0.64238 1.00000
  Ac7 Ac 0.91435 0.05370 0.70958 1.00000
  Ac8 Ac 0.20701 0.35760 0.22190 1.00000
  Tc1 Tc 0.25001 0.00150 0.99850 1.00000
  Tc2 Tc 0.74999 0.99850 0.00150 1.00000
  Au1 Au 0.75001 0.62926 0.37078 1.00000
  Au2 Au 0.24999 0.37074 0.62922 1.00000
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