Ac14(FeCu2)3

Alexandria ALEX

Alex-ID: agm008448002 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Ac14(FeCu2)3

Alex-ID

agm008448002

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

724.88

Å³

Cell a

10.6444

Cell b

10.6444

Cell c

7.3875

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac14(FeCu2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.1449

eV/atom

Formation energy

0.0816

eV/atom

Corrected total energy

-105.9885

Raw total energy

-105.9885

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0444

DOS at Fermi level

25.0161

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

Ac Fe AcCu2

Computed at

2024-03-04 17:07:25.634578

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: agm008448002).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008448002
data_agm008448002
_cell_length_a     10.64437
_cell_length_b     10.64437
_cell_length_c     7.38750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       724.88383
_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 0.45668 0.91336 0.00807 1.00000
  Ac2 Ac 0.08664 0.54332 0.00807 1.00000
  Ac3 Ac 0.45668 0.54332 0.00807 1.00000
  Ac4 Ac 0.54395 0.08789 0.51426 1.00000
  Ac5 Ac 0.91211 0.45605 0.51426 1.00000
  Ac6 Ac 0.54395 0.45605 0.51426 1.00000
  Ac7 Ac 0.33333 0.66667 0.45221 1.00000
  Ac8 Ac 0.66667 0.33333 0.95996 1.00000
  Ac9 Ac 0.12768 0.87232 0.67780 1.00000
  Ac10 Ac 0.12768 0.25535 0.67780 1.00000
  Ac11 Ac 0.74465 0.87232 0.67780 1.00000
  Ac12 Ac 0.87148 0.12852 0.19993 1.00000
  Ac13 Ac 0.87148 0.74295 0.19993 1.00000
  Ac14 Ac 0.25705 0.12852 0.19993 1.00000
  Fe1 Fe 0.33333 0.66667 0.80193 1.00000
  Fe2 Fe 0.66667 0.33333 0.30861 1.00000
  Fe3 Fe 0.00000 0.00000 0.42675 1.00000
  Cu1 Cu 0.18480 0.81520 0.27905 1.00000
  Cu2 Cu 0.18480 0.36959 0.27905 1.00000
  Cu3 Cu 0.63041 0.81520 0.27905 1.00000
  Cu4 Cu 0.81386 0.18614 0.78538 1.00000
  Cu5 Cu 0.81386 0.62773 0.78538 1.00000
  Cu6 Cu 0.37227 0.18614 0.78538 1.00000

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