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Ac3ZnCo

Alexandria ALEX

Alex-ID: agm005754957 · Space group: C2/m (#12)

Basic Information

Formula
Ac3ZnCo
Alex-ID
agm005754957
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.27
ų
Cell a
4.1536
Å
Cell b
7.9715
Å
Cell c
10.3682
Å
α angle
88.74
°
β angle
90.00
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3ZnCo
Ac
6.00 · 60.0%
Zn
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-42.3924
eV
Raw total energy
-42.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
8.7399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1586_spg12

Decomposition

Ac3Co AcZn AcCo

Computed at

2023-07-03 15:24:17.305385

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: agm005754957).

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 agm005754957
data_agm005754957
_cell_length_a     4.15360
_cell_length_b     7.97149
_cell_length_c     10.36820
_cell_angle_alpha  88.74036
_cell_angle_beta   89.99805
_cell_angle_gamma  74.84537
_cell_volume       331.27055
_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 0.07502 0.20282 0.59399 1.00000
  Ac2 Ac 0.80259 0.75141 0.63429 1.00000
  Ac3 Ac 0.68336 0.99105 0.28683 1.00000
  Ac4 Ac 0.28031 0.79439 0.97933 1.00000
  Ac5 Ac 0.39953 0.55474 0.32679 1.00000
  Ac6 Ac 0.00787 0.34297 0.01963 1.00000
  Zn1 Zn 0.62829 0.09945 0.83964 1.00000
  Zn2 Zn 0.45460 0.44634 0.77398 1.00000
  Co1 Co 0.23594 0.88525 0.46568 1.00000
  Co2 Co 0.84696 0.66054 0.14794 1.00000
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