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YHo7Er4

Alexandria ALEX

Alex-ID: agm061731997 · Space group: P2/m (#10)

Basic Information

Formula
YHo7Er4
Alex-ID
agm061731997
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
371.82
ų
Cell a
6.1483
Å
Cell b
7.1096
Å
Cell c
8.7495
Å
α angle
90.00
°
β angle
103.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo7Er4
Y
1.00 · 8.3%
Ho
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-56.7571
eV
Raw total energy
-56.7571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.0384
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_526_spg2

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-01-19 13:13:39

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: agm061731997).

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 agm061731997
data_agm061731997
_cell_length_a     6.14831
_cell_length_b     7.10957
_cell_length_c     8.74948
_cell_angle_alpha  90.00000
_cell_angle_beta   103.54560
_cell_angle_gamma  90.00000
_cell_volume       371.81726
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.25070 0.00000 1.00000
  Ho2 Ho 0.50000 0.74930 0.00000 1.00000
  Ho3 Ho 0.22259 0.00000 0.66519 1.00000
  Ho4 Ho 0.77741 0.00000 0.33481 1.00000
  Ho5 Ho 0.77894 0.50000 0.33398 1.00000
  Ho6 Ho 0.00000 0.50000 0.00000 1.00000
  Ho7 Ho 0.22106 0.50000 0.66602 1.00000
  Er1 Er 0.27888 0.25055 0.33481 1.00000
  Er2 Er 0.72112 0.74945 0.66519 1.00000
  Er3 Er 0.72112 0.25055 0.66519 1.00000
  Er4 Er 0.27888 0.74945 0.33481 1.00000
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