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AcYEr5

Alexandria ALEX

Alex-ID: agm005756329 · Space group: C2/c (#15)

Basic Information

Formula
AcYEr5
Alex-ID
agm005756329
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
479.44
ų
Cell a
6.9681
Å
Cell b
8.6035
Å
Cell c
8.6035
Å
α angle
99.73
°
β angle
102.37
°
γ angle
102.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYEr5
Ac
2.00 · 14.3%
Y
2.00 · 14.3%
Er
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
0.2052
eV/atom
Corrected total energy
-63.8989
eV
Raw total energy
-63.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
20.3935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_381_spg15

Decomposition

YEr5 Ac

Computed at

2023-07-15 10:33:37.462462

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: agm005756329).

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 agm005756329
data_agm005756329
_cell_length_a     6.96806
_cell_length_b     8.60349
_cell_length_c     8.60349
_cell_angle_alpha  99.73100
_cell_angle_beta   102.37422
_cell_angle_gamma  102.37423
_cell_volume       479.43966
_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 0.75000 0.34394 0.15606 1.00000
  Ac2 Ac 0.25000 0.65606 0.84394 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.53152 0.89714 0.64903 1.00000
  Er2 Er 0.63893 0.77541 0.23826 1.00000
  Er3 Er 0.03152 0.14903 0.39714 1.00000
  Er4 Er 0.75000 0.60826 0.89174 1.00000
  Er5 Er 0.86107 0.26174 0.72459 1.00000
  Er6 Er 0.13893 0.73826 0.27541 1.00000
  Er7 Er 0.25000 0.39174 0.10826 1.00000
  Er8 Er 0.96848 0.85097 0.60286 1.00000
  Er9 Er 0.36107 0.22459 0.76174 1.00000
  Er10 Er 0.46848 0.10286 0.35097 1.00000
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