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Ho(ErAl2)2

Alexandria ALEX

Alex-ID: agm015196300 · Space group: Immm (#71)

Basic Information

Formula
Ho(ErAl2)2
Alex-ID
agm015196300
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.52
ų
Cell a
10.2086
Å
Cell b
10.2086
Å
Cell c
10.2086
Å
α angle
159.94
°
β angle
154.58
°
γ angle
32.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ErAl2)2
Ho
1.00 · 14.3%
Er
2.00 · 28.6%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-31.6638
eV
Raw total energy
-31.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
5.5636
Total magnetisation
0.3738
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

ErAl HoAl2

Computed at

2025-06-08 14:13:58

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: agm015196300).

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 agm015196300
data_agm015196300
_cell_length_a     10.20858
_cell_length_b     10.20858
_cell_length_c     10.20858
_cell_angle_alpha  159.94268
_cell_angle_beta   154.57519
_cell_angle_gamma  32.59500
_cell_volume       156.52412
_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 0.50000 0.00000 1.00000
  Er1 Er 0.80352 0.30352 0.50000 1.00000
  Er2 Er 0.19648 0.69648 0.50000 1.00000
  Al1 Al 0.63989 0.13989 0.50000 1.00000
  Al2 Al 0.36011 0.86011 0.50000 1.00000
  Al3 Al 0.06658 0.06658 0.00000 1.00000
  Al4 Al 0.93342 0.93342 0.00000 1.00000
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