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AcY5Er

Alexandria ALEX

Alex-ID: agm005756336 · Space group: C2/c (#15)

Basic Information

Formula
AcY5Er
Alex-ID
agm005756336
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
492.51
ų
Cell a
7.0944
Å
Cell b
8.6241
Å
Cell c
8.6241
Å
α angle
98.77
°
β angle
102.35
°
γ angle
102.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY5Er
Ac
2.00 · 14.3%
Y
10.00 · 71.4%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
0.2045
eV/atom
Corrected total energy
-79.1101
eV
Raw total energy
-79.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
22.0820
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC5_381_spg15

Decomposition

Y5Er Ac

Computed at

2023-07-15 08:46:52.174422

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: agm005756336).

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 agm005756336
data_agm005756336
_cell_length_a     7.09435
_cell_length_b     8.62415
_cell_length_c     8.62415
_cell_angle_alpha  98.76934
_cell_angle_beta   102.35390
_cell_angle_gamma  102.35389
_cell_volume       492.51191
_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 0.34533 0.15467 1.00000
  Ac2 Ac 0.25000 0.65467 0.84533 1.00000
  Y1 Y 0.53420 0.89687 0.65543 1.00000
  Y2 Y 0.63995 0.77771 0.23427 1.00000
  Y3 Y 0.03420 0.15543 0.39687 1.00000
  Y4 Y 0.75000 0.61193 0.88807 1.00000
  Y5 Y 0.86005 0.26573 0.72229 1.00000
  Y6 Y 0.13995 0.73427 0.27771 1.00000
  Y7 Y 0.25000 0.38807 0.11193 1.00000
  Y8 Y 0.96580 0.84457 0.60313 1.00000
  Y9 Y 0.36005 0.22229 0.76573 1.00000
  Y10 Y 0.46580 0.10313 0.34457 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
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