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YHoEr4

Alexandria ALEX

Alex-ID: agm078205697 · Space group: C2/c (#15)

Basic Information

Formula
YHoEr4
Alex-ID
agm078205697
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
370.12
ų
Cell a
6.1268
Å
Cell b
6.1268
Å
Cell c
11.9221
Å
α angle
75.14
°
β angle
104.86
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoEr4
Y
2.00 · 16.7%
Ho
2.00 · 16.7%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-58.5045
eV
Raw total energy
-58.5045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.3677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4181_spg15

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-03-09 09:51:03

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: agm078205697).

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 agm078205697
data_agm078205697
_cell_length_a     6.12682
_cell_length_b     6.12682
_cell_length_c     11.92211
_cell_angle_alpha  75.14268
_cell_angle_beta   104.85732
_cell_angle_gamma  120.02074
_cell_volume       370.12178
_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 0.91691 0.91691 0.75000 1.00000
  Y2 Y 0.08309 0.08309 0.25000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.66494 0.83243 0.99996 1.00000
  Er2 Er 0.33506 0.16757 0.00004 1.00000
  Er3 Er 0.83243 0.66494 0.50004 1.00000
  Er4 Er 0.16757 0.33506 0.49996 1.00000
  Er5 Er 0.58310 0.24992 0.75004 1.00000
  Er6 Er 0.41690 0.75008 0.24996 1.00000
  Er7 Er 0.24992 0.58310 0.74996 1.00000
  Er8 Er 0.75008 0.41690 0.25004 1.00000
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