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Y2Er15Tm2

Alexandria ALEX

Alex-ID: agm005549385 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Er15Tm2
Alex-ID
agm005549385
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
616.11
ų
Cell a
8.6363
Å
Cell b
8.6363
Å
Cell c
8.6363
Å
α angle
79.66
°
β angle
79.66
°
γ angle
79.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er15Tm2
Y
2.00 · 10.5%
Er
15.00 · 78.9%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2860
eV/atom
Formation energy
0.2787
eV/atom
Corrected total energy
-85.0170
eV
Raw total energy
-85.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9069
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

YEr5 Er5Tm Y5Er

Computed at

2023-06-04 11:57:05.844034

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: agm005549385).

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 agm005549385
data_agm005549385
_cell_length_a     8.63632
_cell_length_b     8.63632
_cell_length_c     8.63632
_cell_angle_alpha  79.65523
_cell_angle_beta   79.65523
_cell_angle_gamma  79.65523
_cell_volume       616.11101
_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 0.32263 0.32263 0.32263 1.00000
  Y2 Y 0.67737 0.67737 0.67737 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.29926 0.70074 0.00000 1.00000
  Er5 Er 0.00000 0.29926 0.70074 1.00000
  Er6 Er 0.70074 0.00000 0.29926 1.00000
  Er7 Er 0.00000 0.70074 0.29926 1.00000
  Er8 Er 0.29926 0.00000 0.70074 1.00000
  Er9 Er 0.70074 0.29926 0.00000 1.00000
  Er10 Er 0.63191 0.63191 0.14724 1.00000
  Er11 Er 0.14724 0.63191 0.63191 1.00000
  Er12 Er 0.63191 0.14724 0.63191 1.00000
  Er13 Er 0.36809 0.36809 0.85276 1.00000
  Er14 Er 0.85276 0.36809 0.36809 1.00000
  Er15 Er 0.36809 0.85276 0.36809 1.00000
  Tm1 Tm 0.09701 0.09701 0.09701 1.00000
  Tm2 Tm 0.90299 0.90299 0.90299 1.00000
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