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Ho2ErCu3

Alexandria ALEX

Alex-ID: agm040998734 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho2ErCu3
Alex-ID
agm040998734
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
490.80
ų
Cell a
14.9509
Å
Cell b
14.9509
Å
Cell c
4.8415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErCu3
Ho
8.00 · 33.3%
Er
4.00 · 16.7%
Cu
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-110.6302
eV
Raw total energy
-110.6302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.6131
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

HoErCu2 HoCu

Computed at

2025-02-07 01:49:37

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: agm040998734).

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 agm040998734
data_agm040998734
_cell_length_a     14.95088
_cell_length_b     14.95088
_cell_length_c     4.84145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.03026
_cell_volume       490.80135
_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 0.37508 0.62492 0.75000 1.00000
  Ho2 Ho 0.45832 0.54168 0.25000 1.00000
  Ho3 Ho 0.54168 0.45832 0.75000 1.00000
  Ho4 Ho 0.62492 0.37508 0.25000 1.00000
  Ho5 Ho 0.12511 0.87489 0.25000 1.00000
  Ho6 Ho 0.70824 0.29176 0.75000 1.00000
  Ho7 Ho 0.29176 0.70824 0.25000 1.00000
  Ho8 Ho 0.87489 0.12511 0.75000 1.00000
  Er1 Er 0.95840 0.04160 0.25000 1.00000
  Er2 Er 0.04160 0.95840 0.75000 1.00000
  Er3 Er 0.20847 0.79153 0.75000 1.00000
  Er4 Er 0.79153 0.20847 0.25000 1.00000
  Cu1 Cu 0.71034 0.79347 0.75000 1.00000
  Cu2 Cu 0.20653 0.28966 0.75000 1.00000
  Cu3 Cu 0.28966 0.20653 0.25000 1.00000
  Cu4 Cu 0.79347 0.71034 0.25000 1.00000
  Cu5 Cu 0.87659 0.62662 0.75000 1.00000
  Cu6 Cu 0.37338 0.12341 0.75000 1.00000
  Cu7 Cu 0.95951 0.54247 0.25000 1.00000
  Cu8 Cu 0.45753 0.04049 0.25000 1.00000
  Cu9 Cu 0.04049 0.45753 0.75000 1.00000
  Cu10 Cu 0.54247 0.95951 0.75000 1.00000
  Cu11 Cu 0.12341 0.37338 0.25000 1.00000
  Cu12 Cu 0.62662 0.87659 0.25000 1.00000
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