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Ho3Er8Sc3

Alexandria ALEX

Alex-ID: agm003376750 · Space group: Immm (#71)

Basic Information

Formula
Ho3Er8Sc3
Alex-ID
agm003376750
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
419.72
ų
Cell a
5.2961
Å
Cell b
9.3205
Å
Cell c
9.3205
Å
α angle
91.87
°
β angle
73.49
°
γ angle
73.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er8Sc3
Ho
3.00 · 21.4%
Er
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
0.1794
eV/atom
Corrected total energy
-66.7221
eV
Raw total energy
-66.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
22.5188
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C8_33_spg71

Decomposition

Ho7Er2 HoErSc4 HoEr5

Computed at

2022-02-09 02:12:37.565990

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: agm003376750).

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 agm003376750
data_agm003376750
_cell_length_a     5.29608
_cell_length_b     9.32046
_cell_length_c     9.32046
_cell_angle_alpha  91.86525
_cell_angle_beta   73.49431
_cell_angle_gamma  73.49431
_cell_volume       419.71669
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.79186 0.20814 0.20814 1.00000
  Ho3 Ho 0.20814 0.79186 0.79186 1.00000
  Er1 Er 0.64114 0.10680 0.61091 1.00000
  Er2 Er 0.35886 0.89320 0.38909 1.00000
  Er3 Er 0.64114 0.61091 0.10680 1.00000
  Er4 Er 0.35886 0.38909 0.89320 1.00000
  Er5 Er 0.86175 0.75111 0.52540 1.00000
  Er6 Er 0.13825 0.24889 0.47460 1.00000
  Er7 Er 0.86175 0.52540 0.75111 1.00000
  Er8 Er 0.13825 0.47460 0.24889 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.83458 0.16542 1.00000
  Sc3 Sc 0.00000 0.16542 0.83458 1.00000
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