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Ac3(ZnRu)4

Alexandria ALEX

Alex-ID: agm009781192 · Space group: Immm (#71)

Basic Information

Formula
Ac3(ZnRu)4
Alex-ID
agm009781192
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.91
ų
Cell a
13.3671
Å
Cell b
13.3671
Å
Cell c
13.3671
Å
α angle
161.41
°
β angle
161.31
°
γ angle
26.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(ZnRu)4
Ac
3.00 · 27.3%
Zn
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.0918
eV/atom
Corrected total energy
-55.5516
eV
Raw total energy
-55.5516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.1196
Total magnetisation
1.0381
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ac2Zn2Ru AcZn4 Ru

Computed at

2024-04-21 01:47:57.124915

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: agm009781192).

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 agm009781192
data_agm009781192
_cell_length_a     13.36706
_cell_length_b     13.36706
_cell_length_c     13.36706
_cell_angle_alpha  161.41109
_cell_angle_beta   161.30864
_cell_angle_gamma  26.48017
_cell_volume       243.90647
_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 0.15165 0.15165 0.00000 1.00000
  Ac2 Ac 0.84835 0.84835 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.59601 0.59601 0.00000 1.00000
  Zn2 Zn 0.75025 0.25025 0.50000 1.00000
  Zn3 Zn 0.24975 0.74975 0.50000 1.00000
  Zn4 Zn 0.40399 0.40399 0.00000 1.00000
  Ru1 Ru 0.04616 0.54616 0.50000 1.00000
  Ru2 Ru 0.95384 0.45384 0.50000 1.00000
  Ru3 Ru 0.30717 0.30717 0.00000 1.00000
  Ru4 Ru 0.69283 0.69283 0.00000 1.00000
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