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Ho4Er5Sc2

Alexandria ALEX

Alex-ID: agm005643645 · Space group: C2/m (#12)

Basic Information

Formula
Ho4Er5Sc2
Alex-ID
agm005643645
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.54
ų
Cell a
13.8189
Å
Cell b
13.8189
Å
Cell c
8.3740
Å
α angle
57.58
°
β angle
57.58
°
γ angle
14.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er5Sc2
Ho
4.00 · 36.4%
Er
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
0.1070
eV/atom
Corrected total energy
-52.6140
eV
Raw total energy
-52.6140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Ho7Er2 HoErSc4 HoEr5

Computed at

2023-06-25 18:42:31.888356

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: agm005643645).

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 agm005643645
data_agm005643645
_cell_length_a     13.81893
_cell_length_b     13.81893
_cell_length_c     8.37402
_cell_angle_alpha  57.58008
_cell_angle_beta   57.58008
_cell_angle_gamma  14.35223
_cell_volume       333.54222
_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 0.12908 0.12908 0.78213 1.00000
  Ho2 Ho 0.96185 0.96185 0.73033 1.00000
  Ho3 Ho 0.87092 0.87092 0.21787 1.00000
  Ho4 Ho 0.03815 0.03815 0.26967 1.00000
  Er1 Er 0.81655 0.81655 0.89024 1.00000
  Er2 Er 0.18345 0.18345 0.10976 1.00000
  Er3 Er 0.72438 0.72438 0.37889 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.27562 0.27562 0.62111 1.00000
  Sc1 Sc 0.58830 0.58830 0.51657 1.00000
  Sc2 Sc 0.41170 0.41170 0.48343 1.00000
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