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YHoEr3

Alexandria ALEX

Alex-ID: agm017242139 · Space group: P-1 (#2)

Basic Information

Formula
YHoEr3
Alex-ID
agm017242139
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.85
ų
Cell a
6.2304
Å
Cell b
6.6493
Å
Cell c
9.5264
Å
α angle
95.89
°
β angle
109.09
°
γ angle
117.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoEr3
Y
2.00 · 20.0%
Ho
2.00 · 20.0%
Er
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-49.4464
eV
Raw total energy
-49.4464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
18.1797
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

ABC3_376_spg1

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-02-03 10:05:59

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: agm017242139).

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 agm017242139
data_agm017242139
_cell_length_a     6.23041
_cell_length_b     6.64933
_cell_length_c     9.52643
_cell_angle_alpha  95.89141
_cell_angle_beta   109.09040
_cell_angle_gamma  117.88044
_cell_volume       313.85492
_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 0.31771 0.74960 0.05038 1.00000
  Y2 Y 0.68229 0.25040 0.94962 1.00000
  Ho1 Ho 0.91732 0.75203 0.25167 1.00000
  Ho2 Ho 0.08268 0.24797 0.74833 1.00000
  Er1 Er 0.88516 0.25160 0.35130 1.00000
  Er2 Er 0.71629 0.75015 0.84846 1.00000
  Er3 Er 0.51601 0.74995 0.45019 1.00000
  Er4 Er 0.48399 0.25005 0.54981 1.00000
  Er5 Er 0.11484 0.74840 0.64870 1.00000
  Er6 Er 0.28371 0.24985 0.15154 1.00000
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