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Ac3Er5Ru

Alexandria ALEX

Alex-ID: agm072230567 · Space group: Pmmm (#47)

Basic Information

Formula
Ac3Er5Ru
Alex-ID
agm072230567
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
309.29
ų
Cell a
7.5862
Å
Cell b
5.5004
Å
Cell c
7.4123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Er5Ru
Ac
3.00 · 33.3%
Er
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-44.4770
eV
Raw total energy
-44.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
13.4965
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Er3Ru Ac Er

Computed at

2024-09-24 19:42:28.818630

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: agm072230567).

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 agm072230567
data_agm072230567
_cell_length_a     7.58615
_cell_length_b     5.50036
_cell_length_c     7.41232
_cell_angle_alpha  89.99551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.29069
_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 0.00000 0.49891 0.50033 1.00000
  Ac2 Ac 0.50000 0.49896 0.49981 1.00000
  Ac3 Ac 0.00000 0.49975 0.00027 1.00000
  Er1 Er 0.50000 0.49883 0.99987 1.00000
  Er2 Er 0.26809 0.99915 0.24870 1.00000
  Er3 Er 0.73185 0.99916 0.75116 1.00000
  Er4 Er 0.26815 0.99916 0.75116 1.00000
  Er5 Er 0.73191 0.99915 0.24870 1.00000
  Ru1 Ru 0.00000 0.99987 0.99984 1.00000
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