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Ho(ErSc)3

Alexandria ALEX

Alex-ID: agm005876571 · Space group: P-1 (#2)

Basic Information

Formula
Ho(ErSc)3
Alex-ID
agm005876571
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
399.05
ų
Cell a
6.1222
Å
Cell b
6.1861
Å
Cell c
15.6630
Å
α angle
92.50
°
β angle
67.33
°
γ angle
52.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ErSc)3
Ho
2.00 · 14.3%
Er
6.00 · 42.9%
Sc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-72.3863
eV
Raw total energy
-72.3863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
24.4533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_941_spg2

Decomposition

HoErSc4 HoEr5 Er

Computed at

2023-08-07 01:00:39.257794

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: agm005876571).

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 agm005876571
data_agm005876571
_cell_length_a     6.12221
_cell_length_b     6.18613
_cell_length_c     15.66298
_cell_angle_alpha  92.50132
_cell_angle_beta   67.33188
_cell_angle_gamma  52.15643
_cell_volume       399.05213
_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 0.65843 0.63763 0.98768 1.00000
  Ho2 Ho 0.34157 0.36237 0.01232 1.00000
  Er1 Er 0.83620 0.29392 0.15557 1.00000
  Er2 Er 0.44970 0.03055 0.20009 1.00000
  Er3 Er 0.07316 0.75407 0.23431 1.00000
  Er4 Er 0.92684 0.24593 0.76569 1.00000
  Er5 Er 0.55030 0.96945 0.79991 1.00000
  Er6 Er 0.16380 0.70608 0.84443 1.00000
  Sc1 Sc 0.98245 0.09761 0.41417 1.00000
  Sc2 Sc 0.32880 0.41147 0.39407 1.00000
  Sc3 Sc 0.63310 0.71681 0.40371 1.00000
  Sc4 Sc 0.36690 0.28319 0.59629 1.00000
  Sc5 Sc 0.67120 0.58853 0.60593 1.00000
  Sc6 Sc 0.01755 0.90239 0.58583 1.00000
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