Navigation

HEAS Data Platform · Materials Science Database

Y5(ErTm)2

Alexandria ALEX

Alex-ID: agm009772909 · Space group: C2/m (#12)

Basic Information

Formula
Y5(ErTm)2
Alex-ID
agm009772909
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.47
ų
Cell a
9.4645
Å
Cell b
9.4645
Å
Cell c
9.4645
Å
α angle
64.57
°
β angle
64.57
°
γ angle
21.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(ErTm)2
Y
5.00 · 55.6%
Er
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-50.3885
eV
Raw total energy
-50.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

ErTm2 Y5Er

Computed at

2024-05-10 21:06:52.874948

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: agm009772909).

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 agm009772909
data_agm009772909
_cell_length_a     9.46445
_cell_length_b     9.46445
_cell_length_c     9.46446
_cell_angle_alpha  64.56811
_cell_angle_beta   64.56811
_cell_angle_gamma  21.74547
_cell_volume       282.46938
_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 0.33372 0.33372 0.99643 1.00000
  Y2 Y 0.66628 0.66628 0.00357 1.00000
  Y3 Y 0.18539 0.18539 0.66638 1.00000
  Y4 Y 0.81461 0.81461 0.33362 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.14658 0.14658 0.33671 1.00000
  Er2 Er 0.85342 0.85342 0.66329 1.00000
  Tm1 Tm 0.48158 0.48158 0.33583 1.00000
  Tm2 Tm 0.51842 0.51842 0.66417 1.00000
Get direct link