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Ho2Sc3Cu4

Alexandria ALEX

Alex-ID: agm005682407 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Sc3Cu4
Alex-ID
agm005682407
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
364.58
ų
Cell a
7.7930
Å
Cell b
7.0564
Å
Cell c
7.0049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sc3Cu4
Ho
4.00 · 22.2%
Sc
6.00 · 33.3%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-92.7235
eV
Raw total energy
-92.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Sc2Cu ScCu HoCu

Computed at

2023-06-28 07:08:22.275709

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: agm005682407).

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 agm005682407
data_agm005682407
_cell_length_a     7.79297
_cell_length_b     7.05638
_cell_length_c     7.00487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.83210
_cell_volume       364.57886
_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 0.58728 0.19364 0.33332 1.00000
  Ho2 Ho 0.91272 0.80636 0.83332 1.00000
  Ho3 Ho 0.41272 0.80636 0.66668 1.00000
  Ho4 Ho 0.08728 0.19364 0.16668 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.75016 0.24249 0.84539 1.00000
  Sc4 Sc 0.74984 0.75751 0.34539 1.00000
  Sc5 Sc 0.24984 0.75751 0.15461 1.00000
  Sc6 Sc 0.25016 0.24249 0.65461 1.00000
  Cu1 Cu 0.88722 0.09416 0.54733 1.00000
  Cu2 Cu 0.61278 0.90584 0.04733 1.00000
  Cu3 Cu 0.11278 0.90584 0.45267 1.00000
  Cu4 Cu 0.38722 0.09416 0.95267 1.00000
  Cu5 Cu 0.88376 0.51348 0.12804 1.00000
  Cu6 Cu 0.61624 0.48652 0.62804 1.00000
  Cu7 Cu 0.11624 0.48652 0.87196 1.00000
  Cu8 Cu 0.38376 0.51348 0.37196 1.00000
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