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Y3HoEr4

Alexandria ALEX

Alex-ID: agm017170699 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Y3HoEr4
Alex-ID
agm017170699
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
505.93
ų
Cell a
5.5937
Å
Cell b
7.2327
Å
Cell c
12.5053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoEr4
Y
6.00 · 37.5%
Ho
2.00 · 12.5%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-84.4368
eV
Raw total energy
-84.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
26.7239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1867_spg31

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-02-22 09:34:59

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: agm017170699).

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 agm017170699
data_agm017170699
_cell_length_a     5.59368
_cell_length_b     7.23265
_cell_length_c     12.50531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.92962
_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 0.50000 0.41628 1.00000
  Y2 Y 0.50000 0.24941 0.33177 1.00000
  Y3 Y 0.00000 0.25059 0.66823 1.00000
  Y4 Y 0.50000 0.00000 0.58372 1.00000
  Y5 Y 0.00000 0.74941 0.66823 1.00000
  Y6 Y 0.50000 0.75059 0.33177 1.00000
  Ho1 Ho 0.50000 0.50000 0.58508 1.00000
  Ho2 Ho 0.00000 0.00000 0.41492 1.00000
  Er1 Er 0.50000 0.50000 0.08262 1.00000
  Er2 Er 0.00000 0.50000 0.91797 1.00000
  Er3 Er 0.50000 0.25028 0.83547 1.00000
  Er4 Er 0.00000 0.24972 0.16453 1.00000
  Er5 Er 0.50000 0.00000 0.08203 1.00000
  Er6 Er 0.00000 0.00000 0.91738 1.00000
  Er7 Er 0.00000 0.75028 0.16453 1.00000
  Er8 Er 0.50000 0.74972 0.83547 1.00000
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