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AcCuNi2

Alexandria ALEX

Alex-ID: agm003620122 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcCuNi2
Alex-ID
agm003620122
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.82
ų
Cell a
4.1836
Å
Cell b
4.1750
Å
Cell c
8.7722
Å
α angle
103.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCuNi2
Ac
2.00 · 25.0%
Cu
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.1428
eV/atom
Corrected total energy
-40.8149
eV
Raw total energy
-40.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.0793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

AcCu3Ni2 AcNi2

Computed at

2022-04-14 16:53:13.304797

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: agm003620122).

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 agm003620122
data_agm003620122
_cell_length_a     4.18358
_cell_length_b     4.17498
_cell_length_c     8.77224
_cell_angle_alpha  103.76649
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.81755
_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 0.25000 0.89237 0.78475 1.00000
  Ac2 Ac 0.75000 0.10763 0.21525 1.00000
  Cu1 Cu 0.75000 0.32468 0.64937 1.00000
  Cu2 Cu 0.25000 0.67532 0.35063 1.00000
  Ni1 Ni 0.25000 0.24997 0.49995 1.00000
  Ni2 Ni 0.75000 0.75003 0.50005 1.00000
  Ni3 Ni 0.75000 0.46796 0.93591 1.00000
  Ni4 Ni 0.25000 0.53204 0.06409 1.00000
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