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HEAS Data Platform · Materials Science Database

Y3Er5Tm2

Alexandria ALEX

Alex-ID: agm005594591 · Space group: C2/c (#15)

Basic Information

Formula
Y3Er5Tm2
Alex-ID
agm005594591
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
644.45
ų
Cell a
9.4101
Å
Cell b
9.4112
Å
Cell c
9.4464
Å
α angle
108.34
°
β angle
108.34
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er5Tm2
Y
6.00 · 30.0%
Er
10.00 · 50.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
0.2034
eV/atom
Corrected total energy
-98.2240
eV
Raw total energy
-98.2240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
31.7727
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2023-06-26 09:56:10.994317

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: agm005594591).

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 agm005594591
data_agm005594591
_cell_length_a     9.41014
_cell_length_b     9.41118
_cell_length_c     9.44644
_cell_angle_alpha  108.34293
_cell_angle_beta   108.33835
_cell_angle_gamma  111.60921
_cell_volume       644.44834
_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 0.26658 0.01658 0.03316 1.00000
  Y2 Y 0.73342 0.98342 0.96684 1.00000
  Y3 Y 0.52647 0.48221 0.25974 1.00000
  Y4 Y 0.47353 0.51779 0.74026 1.00000
  Y5 Y 0.23327 0.77753 0.25974 1.00000
  Y6 Y 0.76673 0.22247 0.74026 1.00000
  Er1 Er 0.22984 0.47984 0.95969 1.00000
  Er2 Er 0.77016 0.52016 0.04031 1.00000
  Er3 Er 0.96996 0.71996 0.43993 1.00000
  Er4 Er 0.46922 0.21922 0.43844 1.00000
  Er5 Er 0.03004 0.28004 0.56007 1.00000
  Er6 Er 0.53078 0.78078 0.56156 1.00000
  Er7 Er 0.86202 0.60690 0.71656 1.00000
  Er8 Er 0.13798 0.39310 0.28344 1.00000
  Er9 Er 0.35454 0.10966 0.71656 1.00000
  Er10 Er 0.64546 0.89034 0.28344 1.00000
  Tm1 Tm 0.96705 0.01617 0.73413 1.00000
  Tm2 Tm 0.03295 0.98383 0.26587 1.00000
  Tm3 Tm 0.26708 0.71796 0.73413 1.00000
  Tm4 Tm 0.73292 0.28204 0.26587 1.00000
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