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Y12ErTm6

Alexandria ALEX

Alex-ID: agm006111124 · Space group: R-3m (#166)

Basic Information

Formula
Y12ErTm6
Alex-ID
agm006111124
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
623.44
ų
Cell a
8.6385
Å
Cell b
8.6385
Å
Cell c
8.6385
Å
α angle
98.07
°
β angle
98.07
°
γ angle
98.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12ErTm6
Y
12.00 · 63.2%
Er
1.00 · 5.3%
Tm
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
0.1464
eV/atom
Corrected total energy
-106.1678
eV
Raw total energy
-106.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
33.7191
Total magnetisation
0.0124
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

ErTm5 Y5Tm Y5Er

Computed at

2023-08-30 02:14:26.824657

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: agm006111124).

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 agm006111124
data_agm006111124
_cell_length_a     8.63851
_cell_length_b     8.63851
_cell_length_c     8.63851
_cell_angle_alpha  98.07260
_cell_angle_beta   98.07260
_cell_angle_gamma  98.07260
_cell_volume       623.43727
_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 0.59321 0.16616 0.59314 1.00000
  Y2 Y 0.16616 0.59314 0.59321 1.00000
  Y3 Y 0.59314 0.59321 0.16616 1.00000
  Y4 Y 0.40679 0.83384 0.40686 1.00000
  Y5 Y 0.83384 0.40686 0.40679 1.00000
  Y6 Y 0.40686 0.40679 0.83384 1.00000
  Y7 Y 0.26345 0.99986 0.73663 1.00000
  Y8 Y 0.26337 0.73655 0.00014 1.00000
  Y9 Y 0.00014 0.26337 0.73655 1.00000
  Y10 Y 0.73655 0.00014 0.26337 1.00000
  Y11 Y 0.73663 0.26345 0.99986 1.00000
  Y12 Y 0.99986 0.73663 0.26345 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.14006 0.13986 0.40828 1.00000
  Tm2 Tm 0.86014 0.59172 0.85994 1.00000
  Tm3 Tm 0.59172 0.85994 0.86014 1.00000
  Tm4 Tm 0.85994 0.86014 0.59172 1.00000
  Tm5 Tm 0.13986 0.40828 0.14006 1.00000
  Tm6 Tm 0.40828 0.14006 0.13986 1.00000
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