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Ho(Er3In2)2

Alexandria ALEX

Alex-ID: agm003662601 · Space group: I-42m (#121)

Basic Information

Formula
Ho(Er3In2)2
Alex-ID
agm003662601
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
341.17
ų
Cell a
7.9500
Å
Cell b
7.9500
Å
Cell c
7.9500
Å
α angle
85.82
°
β angle
122.44
°
γ angle
122.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Er3In2)2
Ho
1.00 · 9.1%
Er
6.00 · 54.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3012
eV/atom
Formation energy
-0.0644
eV/atom
Corrected total energy
-43.7426
eV
Raw total energy
-43.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2542
Total magnetisation
1.0483
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Er3In2 HoErIn Er2In

Computed at

2022-04-08 11:27:52.698612

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: agm003662601).

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 agm003662601
data_agm003662601
_cell_length_a     7.94995
_cell_length_b     7.94995
_cell_length_c     7.94995
_cell_angle_alpha  85.81771
_cell_angle_beta   122.44332
_cell_angle_gamma  122.44332
_cell_volume       341.17449
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.90102 0.52543 1.00000
  Er2 Er 0.00000 0.52543 0.90102 1.00000
  Er3 Er 0.62441 0.09898 0.09898 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.37559 0.47457 0.47457 1.00000
  Er6 Er 0.50000 0.50000 0.00000 1.00000
  In1 In 1.00000 0.26191 0.60252 1.00000
  In2 In 0.65939 0.39748 0.39748 1.00000
  In3 In 1.00000 0.60252 0.26191 1.00000
  In4 In 0.34061 0.73809 0.73809 1.00000
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