Navigation

HEAS Data Platform · Materials Science Database

YHo2(ErTm)2

Alexandria ALEX

Alex-ID: agm017277808 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YHo2(ErTm)2
Alex-ID
agm017277808
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.83
ų
Cell a
17.5912
Å
Cell b
17.5912
Å
Cell c
17.5912
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2(ErTm)2
Y
1.00 · 14.3%
Ho
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-33.5066
eV
Raw total energy
-33.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_269_spg139

Decomposition

Y5Ho Er2Tm Ho7Er2 ErTm2

Computed at

2025-06-05 12:08:09

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: agm017277808).

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 agm017277808
data_agm017277808
_cell_length_a     17.59122
_cell_length_b     17.59122
_cell_length_c     17.59122
_cell_angle_alpha  168.54123
_cell_angle_beta   168.54123
_cell_angle_gamma  16.23238
_cell_volume       214.83171
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.21422 0.21422 0.00000 1.00000
  Ho2 Ho 0.78578 0.78578 0.00000 1.00000
  Er1 Er 0.07246 0.07246 0.00000 1.00000
  Er2 Er 0.92754 0.92754 0.00000 1.00000
  Tm1 Tm 0.35688 0.35688 0.00000 1.00000
  Tm2 Tm 0.64312 0.64312 0.00000 1.00000
Get direct link