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YHo5ErTh2

Alexandria ALEX

Alex-ID: agm005176236 · Space group: I4/mcm (#140)

Basic Information

Formula
YHo5ErTh2
Alex-ID
agm005176236
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
586.99
ų
Cell a
8.7228
Å
Cell b
8.7228
Å
Cell c
9.8773
Å
α angle
116.20
°
β angle
116.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo5ErTh2
Y
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
0.3455
eV/atom
Corrected total energy
-91.3070
eV
Raw total energy
-91.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3515
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Y5Er Ho7Er2 Ho2Th HoEr5

Computed at

2023-01-19 18:48:16.705268

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: agm005176236).

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 agm005176236
data_agm005176236
_cell_length_a     8.72276
_cell_length_b     8.72276
_cell_length_c     9.87735
_cell_angle_alpha  116.20305
_cell_angle_beta   116.20305
_cell_angle_gamma  90.00000
_cell_volume       586.99483
_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 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.92936 0.42936 0.27979 1.00000
  Ho2 Ho 0.64956 0.14956 0.72021 1.00000
  Ho3 Ho 0.07064 0.57064 0.72021 1.00000
  Ho4 Ho 0.14956 0.07064 0.72021 1.00000
  Ho5 Ho 0.57064 0.64956 0.72021 1.00000
  Ho6 Ho 0.85044 0.92936 0.27979 1.00000
  Ho7 Ho 0.42936 0.35044 0.27979 1.00000
  Ho8 Ho 0.35044 0.85044 0.27979 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11962 0.38038 0.00000 1.00000
  Th2 Th 0.61962 0.11962 0.00000 1.00000
  Th3 Th 0.38038 0.88038 1.00000 1.00000
  Th4 Th 0.88038 0.61962 0.00000 1.00000
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