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Y(ErTm2)6

Alexandria ALEX

Alex-ID: agm006100993 · Space group: R-3m (#166)

Basic Information

Formula
Y(ErTm2)6
Alex-ID
agm006100993
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
634.27
ų
Cell a
9.1792
Å
Cell b
9.1792
Å
Cell c
9.1792
Å
α angle
107.55
°
β angle
107.55
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ErTm2)6
Y
1.00 · 5.3%
Er
6.00 · 31.6%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4612
eV/atom
Formation energy
0.4510
eV/atom
Corrected total energy
-78.9288
eV
Raw total energy
-78.9288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2577
Total magnetisation
-0.0218
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

ErTm2 ErTm5 Y5Er

Computed at

2023-08-30 04:44:00.638183

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: agm006100993).

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 agm006100993
data_agm006100993
_cell_length_a     9.17918
_cell_length_b     9.17918
_cell_length_c     9.17918
_cell_angle_alpha  107.54609
_cell_angle_beta   107.54608
_cell_angle_gamma  107.54607
_cell_volume       634.26636
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.68674 0.27377 0.68674 1.00000
  Er2 Er 0.68674 0.68674 0.27377 1.00000
  Er3 Er 0.27377 0.68674 0.68674 1.00000
  Er4 Er 0.31326 0.31326 0.72623 1.00000
  Er5 Er 0.31326 0.72623 0.31326 1.00000
  Er6 Er 0.72623 0.31326 0.31326 1.00000
  Tm1 Tm 0.88863 0.11137 0.50000 1.00000
  Tm2 Tm 0.35436 0.13186 0.35436 1.00000
  Tm3 Tm 0.35436 0.35436 0.13186 1.00000
  Tm4 Tm 0.86814 0.64564 0.64564 1.00000
  Tm5 Tm 0.64564 0.64564 0.86814 1.00000
  Tm6 Tm 0.64564 0.86814 0.64564 1.00000
  Tm7 Tm 0.50000 0.88863 0.11137 1.00000
  Tm8 Tm 0.11137 0.50000 0.88863 1.00000
  Tm9 Tm 0.11137 0.88863 0.50000 1.00000
  Tm10 Tm 0.50000 0.11137 0.88863 1.00000
  Tm11 Tm 0.88863 0.50000 0.11137 1.00000
  Tm12 Tm 0.13186 0.35436 0.35436 1.00000
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