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Ac3Cu4

Alexandria ALEX

Alex-ID: agm007945751 · Space group: Immm (#71)

Basic Information

Formula
Ac3Cu4
Alex-ID
agm007945751
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.39
ų
Cell a
10.2781
Å
Cell b
10.2781
Å
Cell c
4.4534
Å
α angle
77.48
°
β angle
102.52
°
γ angle
156.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cu4
Ac
3.00 · 42.9%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.1295
eV/atom
Corrected total energy
-29.8719
eV
Raw total energy
-29.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.6467
Total magnetisation
0.2230
μB

Additional Information

Prototype ID

A3B4_53_spg71

Decomposition

AcCu2 Ac

Computed at

2025-04-18 00:57:58

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: agm007945751).

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 agm007945751
data_agm007945751
_cell_length_a     10.27808
_cell_length_b     10.27808
_cell_length_c     4.45339
_cell_angle_alpha  77.47959
_cell_angle_beta   102.52041
_cell_angle_gamma  156.57430
_cell_volume       182.39102
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.18067 0.81933 0.68020 1.00000
  Ac3 Ac 0.81933 0.18067 0.31980 1.00000
  Cu1 Cu 0.56347 0.43653 0.56215 1.00000
  Cu2 Cu 0.43653 0.56347 0.43785 1.00000
  Cu3 Cu 0.63103 0.36897 0.13010 1.00000
  Cu4 Cu 0.36897 0.63103 0.86990 1.00000
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