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Ca(Y3Er)2

Alexandria ALEX

Alex-ID: agm005679437 · Space group: Immm (#71)

Basic Information

Formula
Ca(Y3Er)2
Alex-ID
agm005679437
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.32
ų
Cell a
3.5672
Å
Cell b
10.1618
Å
Cell c
10.1618
Å
α angle
56.89
°
β angle
79.89
°
γ angle
79.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Y3Er)2
Ca
1.00 · 11.1%
Y
6.00 · 66.7%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.1246
eV/atom
Corrected total energy
-48.7850
eV
Raw total energy
-48.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.5139
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

YEr5 Y5Er Ca

Computed at

2023-07-06 15:30:02.120745

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: agm005679437).

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 agm005679437
data_agm005679437
_cell_length_a     3.56716
_cell_length_b     10.16183
_cell_length_c     10.16183
_cell_angle_alpha  56.88531
_cell_angle_beta   79.89393
_cell_angle_gamma  79.89391
_cell_volume       302.32011
_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 0.99994 0.00001 0.00001 1.00000
  Y1 Y 0.32690 0.99198 0.35433 1.00000
  Y2 Y 0.67306 0.00795 0.64578 1.00000
  Y3 Y 0.67306 0.64578 0.00795 1.00000
  Y4 Y 0.50013 0.33271 0.66727 1.00000
  Y5 Y 0.50013 0.66727 0.33271 1.00000
  Y6 Y 0.32690 0.35433 0.99198 1.00000
  Er1 Er 0.14718 0.35265 0.35265 1.00000
  Er2 Er 0.85267 0.64731 0.64731 1.00000
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