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Y2Er7

Alexandria ALEX

Alex-ID: agm011784976 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er7
Alex-ID
agm011784976
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.72
ų
Cell a
3.5135
Å
Cell b
9.3104
Å
Cell c
9.3297
Å
α angle
69.20
°
β angle
79.16
°
γ angle
79.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er7
Y
2.00 · 22.2%
Er
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-44.6461
eV
Raw total energy
-44.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_131_spg2

Decomposition

YEr5 Y5Er

Computed at

2024-07-08 10:57:39.231812

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: agm011784976).

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 agm011784976
data_agm011784976
_cell_length_a     3.51351
_cell_length_b     9.31042
_cell_length_c     9.32968
_cell_angle_alpha  69.20032
_cell_angle_beta   79.16480
_cell_angle_gamma  79.10436
_cell_volume       277.72267
_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 0.22229 0.66854 0.88769 1.00000
  Y2 Y 0.77771 0.33146 0.11231 1.00000
  Er1 Er 0.88967 0.66629 0.55470 1.00000
  Er2 Er 0.11033 0.33371 0.44530 1.00000
  Er3 Er 0.55486 0.66693 0.22352 1.00000
  Er4 Er 0.44514 0.33307 0.77648 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Er6 Er 0.33336 0.99778 0.33489 1.00000
  Er7 Er 0.66664 0.00222 0.66511 1.00000
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