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CaY8Er5

Alexandria ALEX

Alex-ID: agm006116877 · Space group: I-4 (#82)

Basic Information

Formula
CaY8Er5
Alex-ID
agm006116877
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
464.61
ų
Cell a
8.4549
Å
Cell b
8.4549
Å
Cell c
8.4549
Å
α angle
110.73
°
β angle
110.73
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY8Er5
Ca
1.00 · 7.1%
Y
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
0.2880
eV/atom
Corrected total energy
-72.4892
eV
Raw total energy
-72.4892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
23.7827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

YEr5 Y5Er Ca

Computed at

2023-08-11 02:17:05.939730

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: agm006116877).

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 agm006116877
data_agm006116877
_cell_length_a     8.45489
_cell_length_b     8.45489
_cell_length_c     8.45489
_cell_angle_alpha  110.72810
_cell_angle_beta   110.72810
_cell_angle_gamma  106.98569
_cell_volume       464.61324
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.01112 0.77402 0.09913 1.00000
  Y2 Y 0.22597 0.32511 0.23710 1.00000
  Y3 Y 0.59835 0.82515 0.41769 1.00000
  Y4 Y 0.17485 0.59254 0.77320 1.00000
  Y5 Y 0.81934 0.40165 0.22680 1.00000
  Y6 Y 0.08801 0.98888 0.76290 1.00000
  Y7 Y 0.67489 0.91199 0.90087 1.00000
  Y8 Y 0.40746 0.18066 0.58231 1.00000
  Er1 Er 0.87491 0.28213 0.81712 1.00000
  Er2 Er 0.71787 0.53499 0.59278 1.00000
  Er3 Er 0.46501 0.05779 0.18288 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.94221 0.12509 0.40722 1.00000
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