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AcCeCu4

Alexandria ALEX

Alex-ID: agm013255019 · Space group: Immm (#71)

Basic Information

Formula
AcCeCu4
Alex-ID
agm013255019
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
126.35
ų
Cell a
5.8146
Å
Cell b
5.8146
Å
Cell c
5.8146
Å
α angle
136.14
°
β angle
98.78
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeCu4
Ac
1.00 · 16.7%
Ce
1.00 · 16.7%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.1025
eV/atom
Corrected total energy
-27.2971
eV
Raw total energy
-27.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
8.4155
Total magnetisation
0.8351
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

CeCu2 AcCu2

Computed at

2025-04-16 14:19:27

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: agm013255019).

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 agm013255019
data_agm013255019
_cell_length_a     5.81456
_cell_length_b     5.81456
_cell_length_c     5.81456
_cell_angle_alpha  136.13664
_cell_angle_beta   98.78244
_cell_angle_gamma  97.25715
_cell_volume       126.34834
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.57416 0.23999 0.33417 1.00000
  Cu2 Cu 0.90582 0.23999 0.66583 1.00000
  Cu3 Cu 0.42584 0.76001 0.66583 1.00000
  Cu4 Cu 0.09418 0.76001 0.33417 1.00000
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