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Ac8YCu4

Alexandria ALEX

Alex-ID: agm097804564 · Space group: Pm (#6)

Basic Information

Formula
Ac8YCu4
Alex-ID
agm097804564
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
444.87
ų
Cell a
4.0540
Å
Cell b
11.1501
Å
Cell c
10.7016
Å
α angle
113.13
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8YCu4
Ac
8.00 · 61.5%
Y
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-56.0905
eV
Raw total energy
-56.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1588_spg8

Decomposition

YCu Ac AcCu2

Computed at

2025-06-21 08:24:19

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: agm097804564).

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 agm097804564
data_agm097804564
_cell_length_a     4.05403
_cell_length_b     11.15008
_cell_length_c     10.70159
_cell_angle_alpha  113.12684
_cell_angle_beta   90.00572
_cell_angle_gamma  90.00091
_cell_volume       444.86632
_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 0.61544 0.29110 0.46667 1.00000
  Ac2 Ac 0.61549 0.95576 0.57671 1.00000
  Ac3 Ac 0.61562 0.65130 0.22987 1.00000
  Ac4 Ac 0.61524 0.70336 0.87368 1.00000
  Ac5 Ac 0.11567 0.33435 0.17752 1.00000
  Ac6 Ac 0.61527 0.33170 0.85297 1.00000
  Ac7 Ac 0.11557 0.95770 0.21933 1.00000
  Ac8 Ac 0.11569 0.62662 0.52749 1.00000
  Y1 Y 0.61540 0.05182 0.96712 1.00000
  Cu1 Cu 0.11516 0.89055 0.79162 1.00000
  Cu2 Cu 0.11513 0.18638 0.60958 1.00000
  Cu3 Cu 0.11519 0.56437 0.99092 1.00000
  Cu4 Cu 0.11515 0.45500 0.71652 1.00000
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