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Y6Er2In

Alexandria ALEX

Alex-ID: agm005813232 · Space group: C2/c (#15)

Basic Information

Formula
Y6Er2In
Alex-ID
agm005813232
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
568.44
ų
Cell a
6.3663
Å
Cell b
9.4743
Å
Cell c
9.4743
Å
α angle
93.14
°
β angle
86.58
°
γ angle
86.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Er2In
Y
12.00 · 66.7%
Er
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.0054
eV/atom
Corrected total energy
-101.4453
eV
Raw total energy
-101.4453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
25.7681
Total magnetisation
0.0093
μB

Additional Information

Prototype ID

AB2C6_2214_spg15

Decomposition

YEr5 Y5Er Y2In

Computed at

2023-07-10 16:08:46.955862

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: agm005813232).

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 agm005813232
data_agm005813232
_cell_length_a     6.36627
_cell_length_b     9.47428
_cell_length_c     9.47428
_cell_angle_alpha  93.13603
_cell_angle_beta   86.57907
_cell_angle_gamma  86.57907
_cell_volume       568.43959
_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 0.92403 0.52864 0.67367 1.00000
  Y2 Y 0.57597 0.32633 0.47136 1.00000
  Y3 Y 0.07597 0.47136 0.32633 1.00000
  Y4 Y 0.42403 0.67367 0.52864 1.00000
  Y5 Y 0.90508 0.81548 0.40732 1.00000
  Y6 Y 0.59492 0.59268 0.18452 1.00000
  Y7 Y 0.09492 0.18452 0.59268 1.00000
  Y8 Y 0.40508 0.40732 0.81548 1.00000
  Y9 Y 0.07458 0.69392 0.03839 1.00000
  Y10 Y 0.42542 0.96161 0.30608 1.00000
  Y11 Y 0.92542 0.30608 0.96161 1.00000
  Y12 Y 0.57458 0.03839 0.69392 1.00000
  Er1 Er 0.55237 0.73907 0.86289 1.00000
  Er2 Er 0.94763 0.13711 0.26093 1.00000
  Er3 Er 0.44763 0.26093 0.13711 1.00000
  Er4 Er 0.05237 0.86289 0.73907 1.00000
  In1 In 0.25000 0.01244 0.98756 1.00000
  In2 In 0.75000 0.98756 0.01244 1.00000
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