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AcY8Er5

Alexandria ALEX

Alex-ID: agm006100237 · Space group: I-4 (#82)

Basic Information

Formula
AcY8Er5
Alex-ID
agm006100237
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
470.08
ų
Cell a
8.4874
Å
Cell b
8.4874
Å
Cell c
8.4874
Å
α angle
110.64
°
β angle
110.64
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY8Er5
Ac
1.00 · 7.1%
Y
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2860
eV/atom
Formation energy
0.2802
eV/atom
Corrected total energy
-74.7046
eV
Raw total energy
-74.7046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.7023
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB5C8_68_spg82

Decomposition

YEr5 Y5Er Ac

Computed at

2023-08-11 09:28:07.819928

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: agm006100237).

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 agm006100237
data_agm006100237
_cell_length_a     8.48738
_cell_length_b     8.48738
_cell_length_c     8.48736
_cell_angle_alpha  110.63709
_cell_angle_beta   110.63714
_cell_angle_gamma  107.16385
_cell_volume       470.07987
_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 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.00858 0.77528 0.09558 1.00000
  Y2 Y 0.22472 0.32030 0.23330 1.00000
  Y3 Y 0.60112 0.82375 0.41497 1.00000
  Y4 Y 0.17625 0.59122 0.77737 1.00000
  Y5 Y 0.81385 0.39888 0.22263 1.00000
  Y6 Y 0.08700 0.99142 0.76670 1.00000
  Y7 Y 0.67970 0.91300 0.90442 1.00000
  Y8 Y 0.40878 0.18615 0.58503 1.00000
  Er1 Er 0.87081 0.28059 0.81580 1.00000
  Er2 Er 0.71941 0.53521 0.59022 1.00000
  Er3 Er 0.46479 0.05501 0.18420 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.94499 0.12919 0.40978 1.00000
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