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NaAc3Cu2

Alexandria ALEX

Alex-ID: agm071856537 · Space group: P6/mmm (#191)

Basic Information

Formula
NaAc3Cu2
Alex-ID
agm071856537
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
225.71
ų
Cell a
7.9804
Å
Cell b
7.9804
Å
Cell c
4.0923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc3Cu2
Na
1.00 · 16.7%
Ac
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2107
eV/atom
Formation energy
0.1299
eV/atom
Corrected total energy
-21.1851
eV
Raw total energy
-21.1851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Na AcCu2 Ac

Computed at

2025-04-13 19:29:32

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: agm071856537).

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 agm071856537
data_agm071856537
_cell_length_a     7.98042
_cell_length_b     7.98042
_cell_length_c     4.09228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.70820
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.00000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
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