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Ho2Er2Ga4Cu

Alexandria ALEX

Alex-ID: agm004567969 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2Er2Ga4Cu
Alex-ID
agm004567969
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.93
ų
Cell a
6.4694
Å
Cell b
6.4694
Å
Cell c
6.4694
Å
α angle
97.59
°
β angle
115.72
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er2Ga4Cu
Ho
2.00 · 22.2%
Er
2.00 · 22.2%
Ga
4.00 · 44.4%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2807
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-37.3762
eV
Raw total energy
-37.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

HoErGa2 ErGaCu HoGa

Computed at

2022-06-19 12:39:07.407608

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: agm004567969).

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 agm004567969
data_agm004567969
_cell_length_a     6.46945
_cell_length_b     6.46945
_cell_length_c     6.46945
_cell_angle_alpha  97.58756
_cell_angle_beta   115.72037
_cell_angle_gamma  115.72037
_cell_volume       201.92887
_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 1.00000 0.69094 0.69094 1.00000
  Ho2 Ho 0.00000 0.30906 0.30906 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 0.00000 0.75758 0.24242 1.00000
  Ga2 Ga 0.51516 0.75758 0.75758 1.00000
  Ga3 Ga 0.00000 0.24242 0.75758 1.00000
  Ga4 Ga 0.48484 0.24242 0.24242 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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