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Y7Er3

Alexandria ALEX

Alex-ID: agm003291333 · Space group: P6_3mc (#186)

Basic Information

Formula
Y7Er3
Alex-ID
agm003291333
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
648.66
ų
Cell a
6.4181
Å
Cell b
10.8029
Å
Cell c
10.8029
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Er3
Y
14.00 · 70.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1945
eV/atom
Formation energy
0.1882
eV/atom
Corrected total energy
-114.0961
eV
Raw total energy
-114.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
41.2998
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

YEr5 Y5Er

Computed at

2022-01-16 23:49:26.024623

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: agm003291333).

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 agm003291333
data_agm003291333
_cell_length_a     6.41808
_cell_length_b     10.80290
_cell_length_c     10.80290
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       648.65981
_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 0.01763 0.66667 0.33333 1.00000
  Y2 Y 0.51763 0.33333 0.66667 1.00000
  Y3 Y 0.88515 0.87981 0.75963 1.00000
  Y4 Y 0.88515 0.87981 0.12018 1.00000
  Y5 Y 0.88515 0.24037 0.12018 1.00000
  Y6 Y 0.38515 0.12019 0.24037 1.00000
  Y7 Y 0.38515 0.12019 0.87982 1.00000
  Y8 Y 0.38515 0.75963 0.87982 1.00000
  Y9 Y 0.21173 0.47026 0.94051 1.00000
  Y10 Y 0.21173 0.47026 0.52974 1.00000
  Y11 Y 0.21173 0.05949 0.52974 1.00000
  Y12 Y 0.71173 0.52974 0.05949 1.00000
  Y13 Y 0.71173 0.52974 0.47026 1.00000
  Y14 Y 0.71173 0.94051 0.47026 1.00000
  Er1 Er 0.86658 0.20673 0.41345 1.00000
  Er2 Er 0.86658 0.20673 0.79327 1.00000
  Er3 Er 0.86658 0.58655 0.79327 1.00000
  Er4 Er 0.36658 0.79327 0.58655 1.00000
  Er5 Er 0.36658 0.79327 0.20673 1.00000
  Er6 Er 0.36658 0.41345 0.20673 1.00000
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