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Y4Er

Alexandria ALEX

Alex-ID: agm017807479 · Space group: P-1 (#2)

Basic Information

Formula
Y4Er
Alex-ID
agm017807479
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.24
ų
Cell a
6.2932
Å
Cell b
6.7159
Å
Cell c
9.6199
Å
α angle
95.89
°
β angle
109.10
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Er
Y
8.00 · 80.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-60.8352
eV
Raw total energy
-60.8352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.1564
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4_52_spg2

Decomposition

YEr5 Y5Er

Computed at

2025-03-24 13:10:09

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: agm017807479).

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 agm017807479
data_agm017807479
_cell_length_a     6.29316
_cell_length_b     6.71590
_cell_length_c     9.61993
_cell_angle_alpha  95.88657
_cell_angle_beta   109.10445
_cell_angle_gamma  117.89602
_cell_volume       323.23704
_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
  Y1 Y 0.11819 0.75220 0.65109 1.00000
  Y2 Y 0.88181 0.24780 0.34891 1.00000
  Y3 Y 0.08441 0.25216 0.75153 1.00000
  Y4 Y 0.51600 0.74960 0.44947 1.00000
  Y5 Y 0.28339 0.24994 0.14869 1.00000
  Y6 Y 0.71661 0.75006 0.85131 1.00000
  Y7 Y 0.91559 0.74784 0.24847 1.00000
  Y8 Y 0.48400 0.25040 0.55053 1.00000
  Er1 Er 0.68481 0.24958 0.95064 1.00000
  Er2 Er 0.31519 0.75042 0.04936 1.00000
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