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YHo(ErIn2)2

Alexandria ALEX

Alex-ID: agm035776502 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YHo(ErIn2)2
Alex-ID
agm035776502
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
420.15
ų
Cell a
7.4907
Å
Cell b
7.4907
Å
Cell c
7.4880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo(ErIn2)2
Y
2.00 · 12.5%
Ho
2.00 · 12.5%
Er
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-69.5769
eV
Raw total energy
-69.5769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.4688
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

HoEr2In3 YIn

Computed at

2024-11-01 11:26:06.824610

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: agm035776502).

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 agm035776502
data_agm035776502
_cell_length_a     7.49066
_cell_length_b     7.49066
_cell_length_c     7.48798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.14999
_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 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  In1 In 0.24934 0.24934 0.75164 1.00000
  In2 In 0.24934 0.24934 0.24836 1.00000
  In3 In 0.75066 0.75066 0.75164 1.00000
  In4 In 0.75066 0.75066 0.24836 1.00000
  In5 In 0.24934 0.75066 0.75164 1.00000
  In6 In 0.75066 0.24934 0.75164 1.00000
  In7 In 0.24934 0.75066 0.24836 1.00000
  In8 In 0.75066 0.24934 0.24836 1.00000
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