Navigation

HEAS Data Platform · Materials Science Database

Y3ErIn2

Alexandria ALEX

Alex-ID: agm034632547 · Space group: P2_1/m (#11)

Basic Information

Formula
Y3ErIn2
Alex-ID
agm034632547
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.56
ų
Cell a
5.1825
Å
Cell b
6.7213
Å
Cell c
9.8059
Å
α angle
89.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErIn2
Y
6.00 · 50.0%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-63.4636
eV
Raw total energy
-63.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.8472
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_477_spg11

Decomposition

Er2In Y2In

Computed at

2024-11-01 11:47:01.687830

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: agm034632547).

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 agm034632547
data_agm034632547
_cell_length_a     5.18246
_cell_length_b     6.72134
_cell_length_c     9.80588
_cell_angle_alpha  89.64752
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.56222
_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 0.25000 0.18424 0.43083 1.00000
  Y2 Y 0.75000 0.81576 0.56917 1.00000
  Y3 Y 0.25000 0.53358 0.71334 1.00000
  Y4 Y 0.75000 0.46642 0.28666 1.00000
  Y5 Y 0.75000 0.30931 0.93062 1.00000
  Y6 Y 0.25000 0.69069 0.06938 1.00000
  Er1 Er 0.75000 0.96714 0.21377 1.00000
  Er2 Er 0.25000 0.03286 0.78623 1.00000
  In1 In 0.75000 0.29003 0.60824 1.00000
  In2 In 0.25000 0.70997 0.39176 1.00000
  In3 In 0.25000 0.21150 0.10682 1.00000
  In4 In 0.75000 0.78850 0.89318 1.00000
Get direct link