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Ho3ErSc7

Alexandria ALEX

Alex-ID: agm003582736 · Space group: Immm (#71)

Basic Information

Formula
Ho3ErSc7
Alex-ID
agm003582736
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.79
ų
Cell a
5.4321
Å
Cell b
7.9471
Å
Cell c
7.9471
Å
α angle
81.93
°
β angle
110.01
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErSc7
Ho
3.00 · 27.3%
Er
1.00 · 9.1%
Sc
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3078
eV/atom
Formation energy
0.3022
eV/atom
Corrected total energy
-59.2946
eV
Raw total energy
-59.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.4390
Total magnetisation
0.4333
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

HoErSc4 Ho Sc

Computed at

2022-04-03 01:32:36.950195

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: agm003582736).

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 agm003582736
data_agm003582736
_cell_length_a     5.43212
_cell_length_b     7.94707
_cell_length_c     7.94707
_cell_angle_alpha  81.93081
_cell_angle_beta   110.01269
_cell_angle_gamma  110.01269
_cell_volume       302.78515
_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 0.00000 0.78877 0.21123 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.21123 0.78877 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.20836 0.20775 0.20775 1.00000
  Sc2 Sc 0.28596 0.97946 0.59290 1.00000
  Sc3 Sc 0.71404 0.40710 0.02054 1.00000
  Sc4 Sc 0.28596 0.59290 0.97946 1.00000
  Sc5 Sc 0.00000 0.50000 0.50000 1.00000
  Sc6 Sc 0.71404 0.02054 0.40710 1.00000
  Sc7 Sc 0.79164 0.79225 0.79225 1.00000
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