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HoErIn

Alexandria ALEX

Alex-ID: agm047983418 · Space group: Pmc2_1 (#26)

Basic Information

Formula
HoErIn
Alex-ID
agm047983418
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
332.56
ų
Cell a
5.3666
Å
Cell b
6.6951
Å
Cell c
9.2557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErIn
Ho
4.00 · 33.3%
Er
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.3404
eV/atom
Corrected total energy
-51.7284
eV
Raw total energy
-51.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.6559
Total magnetisation
0.0121
μB

Additional Information

Prototype ID

ABC_94_spg14

Decomposition

HoErIn

Computed at

2024-11-10 04:13:59.939385

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: agm047983418).

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 agm047983418
data_agm047983418
_cell_length_a     5.36657
_cell_length_b     6.69508
_cell_length_c     9.25574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.55510
_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 0.50000 0.00689 0.99555 1.00000
  Ho2 Ho 0.50000 0.50689 0.00445 1.00000
  Ho3 Ho 0.00000 0.25167 0.16592 1.00000
  Ho4 Ho 0.00000 0.75167 0.83408 1.00000
  Er1 Er 0.00000 0.00830 0.50458 1.00000
  Er2 Er 0.50000 0.26356 0.66589 1.00000
  Er3 Er 0.00000 0.50830 0.49542 1.00000
  Er4 Er 0.50000 0.76356 0.33411 1.00000
  In1 In 0.50000 0.26036 0.33343 1.00000
  In2 In 0.00000 0.25481 0.83125 1.00000
  In3 In 0.50000 0.76036 0.66657 1.00000
  In4 In 0.00000 0.75481 0.16875 1.00000
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