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Pr(HoCu2)2

Alexandria ALEX

Alex-ID: agm012189686 · Space group: Immm (#71)

Basic Information

Formula
Pr(HoCu2)2
Alex-ID
agm012189686
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.49
ų
Cell a
9.6578
Å
Cell b
9.6578
Å
Cell c
9.6578
Å
α angle
157.75
°
β angle
154.54
°
γ angle
34.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HoCu2)2
Pr
1.00 · 14.3%
Ho
2.00 · 28.6%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.1912
eV/atom
Corrected total energy
-31.9192
eV
Raw total energy
-31.9192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1037_spg121

Decomposition

HoCu2 HoCu PrCu

Computed at

2025-05-02 02:31:36

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: agm012189686).

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 agm012189686
data_agm012189686
_cell_length_a     9.65782
_cell_length_b     9.65782
_cell_length_c     9.65782
_cell_angle_alpha  157.74709
_cell_angle_beta   154.54276
_cell_angle_gamma  34.06245
_cell_volume       146.48829
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.81380 0.31380 0.50000 1.00000
  Ho2 Ho 0.18620 0.68620 0.50000 1.00000
  Cu1 Cu 0.64409 0.14409 0.50000 1.00000
  Cu2 Cu 0.35591 0.85591 0.50000 1.00000
  Cu3 Cu 0.06763 0.06763 0.00000 1.00000
  Cu4 Cu 0.93237 0.93237 0.00000 1.00000
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