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YEr4In

Alexandria ALEX

Alex-ID: agm005774162 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YEr4In
Alex-ID
agm005774162
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.31
ų
Cell a
3.5408
Å
Cell b
3.5408
Å
Cell c
14.1430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr4In
Y
1.00 · 16.7%
Er
4.00 · 66.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-28.3446
eV
Raw total energy
-28.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.7294
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC4_506_spg123

Decomposition

Er2In Y2In Er

Computed at

2023-07-31 15:33:28.184460

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: agm005774162).

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 agm005774162
data_agm005774162
_cell_length_a     3.54076
_cell_length_b     3.54076
_cell_length_c     14.14299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.31024
_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
  Er1 Er 0.50000 0.50000 0.17746 1.00000
  Er2 Er 0.00000 0.00000 0.64819 1.00000
  Er3 Er 0.00000 0.00000 0.35181 1.00000
  Er4 Er 0.50000 0.50000 0.82254 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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