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Ac4NdCu2

Alexandria ALEX

Alex-ID: agm096606029 · Space group: Imm2 (#44)

Basic Information

Formula
Ac4NdCu2
Alex-ID
agm096606029
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
247.83
ų
Cell a
4.0161
Å
Cell b
5.2166
Å
Cell c
12.2853
Å
α angle
77.73
°
β angle
99.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NdCu2
Ac
4.00 · 57.1%
Nd
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
0.0469
eV/atom
Corrected total energy
-29.1977
eV
Raw total energy
-29.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_171_spg82

Decomposition

NdCu Ac AcCu2

Computed at

2025-04-10 17:40:21

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: agm096606029).

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 agm096606029
data_agm096606029
_cell_length_a     4.01606
_cell_length_b     5.21658
_cell_length_c     12.28526
_cell_angle_alpha  77.73295
_cell_angle_beta   99.57664
_cell_angle_gamma  90.00142
_cell_volume       247.82968
_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 0.75122 0.39023 0.14781 1.00000
  Ac2 Ac 0.48213 0.16174 0.60511 1.00000
  Ac3 Ac 0.35721 0.78534 0.35803 1.00000
  Ac4 Ac 0.08159 0.56027 0.80810 1.00000
  Nd1 Nd 0.64187 0.00033 0.92774 1.00000
  Cu1 Cu 0.23002 0.91349 0.10135 1.00000
  Cu2 Cu 0.95596 0.68861 0.55186 1.00000
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