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Y3(HoEr4)2

Alexandria ALEX

Alex-ID: agm005604975 · Space group: P-1 (#2)

Basic Information

Formula
Y3(HoEr4)2
Alex-ID
agm005604975
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.27
ų
Cell a
6.1036
Å
Cell b
7.8757
Å
Cell c
13.6558
Å
α angle
41.34
°
β angle
68.17
°
γ angle
75.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(HoEr4)2
Y
3.00 · 23.1%
Ho
2.00 · 15.4%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-64.7170
eV
Raw total energy
-64.7170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_229_spg2

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-06-16 18:37:33.341596

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: agm005604975).

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 agm005604975
data_agm005604975
_cell_length_a     6.10356
_cell_length_b     7.87573
_cell_length_c     13.65578
_cell_angle_alpha  41.34277
_cell_angle_beta   68.16551
_cell_angle_gamma  75.03180
_cell_volume       402.27347
_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
  Y2 Y 0.46172 0.31066 0.92248 1.00000
  Y3 Y 0.53828 0.68934 0.07752 1.00000
  Ho1 Ho 0.76940 0.84729 0.53781 1.00000
  Ho2 Ho 0.23060 0.15271 0.46219 1.00000
  Er1 Er 0.07621 0.38109 0.15517 1.00000
  Er2 Er 0.92379 0.61891 0.84483 1.00000
  Er3 Er 0.15432 0.76717 0.30927 1.00000
  Er4 Er 0.84568 0.23283 0.69073 1.00000
  Er5 Er 0.38413 0.92610 0.76771 1.00000
  Er6 Er 0.30709 0.53966 0.61461 1.00000
  Er7 Er 0.69291 0.46034 0.38539 1.00000
  Er8 Er 0.61587 0.07390 0.23229 1.00000
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