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Ho6Er2Sc5

Alexandria ALEX

Alex-ID: agm005657704 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ho6Er2Sc5
Alex-ID
agm005657704
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
751.52
ų
Cell a
3.4601
Å
Cell b
11.2962
Å
Cell c
19.2275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Er2Sc5
Ho
12.00 · 46.2%
Er
4.00 · 15.4%
Sc
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-133.4460
eV
Raw total energy
-133.4460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Ho7Er2 HoErSc4 Ho

Computed at

2023-06-20 22:48:30.305260

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: agm005657704).

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 agm005657704
data_agm005657704
_cell_length_a     3.46007
_cell_length_b     11.29619
_cell_length_c     19.22746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       751.51692
_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 0.08861 0.36598 1.00000
  Ho2 Ho 0.00000 0.91139 0.63402 1.00000
  Ho3 Ho 0.00000 0.58861 0.13402 1.00000
  Ho4 Ho 0.00000 0.41139 0.86598 1.00000
  Ho5 Ho 0.50000 0.32848 0.12564 1.00000
  Ho6 Ho 0.50000 0.67152 0.87436 1.00000
  Ho7 Ho 0.50000 0.82848 0.37436 1.00000
  Ho8 Ho 0.50000 0.17152 0.62564 1.00000
  Ho9 Ho 0.00000 0.55734 0.41977 1.00000
  Ho10 Ho 0.00000 0.44266 0.58023 1.00000
  Ho11 Ho 0.00000 0.05734 0.08023 1.00000
  Ho12 Ho 0.00000 0.94266 0.91977 1.00000
  Er1 Er 0.00000 0.34671 0.28606 1.00000
  Er2 Er 0.00000 0.65329 0.71394 1.00000
  Er3 Er 0.00000 0.84671 0.21394 1.00000
  Er4 Er 0.00000 0.15329 0.78606 1.00000
  Sc1 Sc 0.50000 0.30236 0.44734 1.00000
  Sc2 Sc 0.50000 0.69764 0.55266 1.00000
  Sc3 Sc 0.50000 0.80236 0.05266 1.00000
  Sc4 Sc 0.50000 0.19764 0.94734 1.00000
  Sc5 Sc 0.50000 0.60469 0.27665 1.00000
  Sc6 Sc 0.50000 0.39531 0.72335 1.00000
  Sc7 Sc 0.50000 0.10469 0.22335 1.00000
  Sc8 Sc 0.50000 0.89531 0.77665 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
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