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YHo12Sc7

Alexandria ALEX

Alex-ID: agm003701971 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
YHo12Sc7
Alex-ID
agm003701971
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
586.43
ų
Cell a
9.0169
Å
Cell b
9.0169
Å
Cell c
9.0169
Å
α angle
108.36
°
β angle
108.36
°
γ angle
108.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo12Sc7
Y
1.00 · 5.0%
Ho
12.00 · 60.0%
Sc
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.1741
eV/atom
Corrected total energy
-102.2435
eV
Raw total energy
-102.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
38.3736
Total magnetisation
5.1488
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

YHo8 Ho Sc

Computed at

2022-04-13 22:13:28.157641

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: agm003701971).

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 agm003701971
data_agm003701971
_cell_length_a     9.01685
_cell_length_b     9.01685
_cell_length_c     9.01685
_cell_angle_alpha  108.35925
_cell_angle_beta   108.35925
_cell_angle_gamma  108.35925
_cell_volume       586.42596
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.80051 0.32572 0.61759 1.00000
  Ho2 Ho 0.67428 0.38241 0.19949 1.00000
  Ho3 Ho 0.40722 0.06658 0.29659 1.00000
  Ho4 Ho 0.93342 0.70341 0.59278 1.00000
  Ho5 Ho 0.38241 0.19949 0.67428 1.00000
  Ho6 Ho 0.70341 0.59278 0.93342 1.00000
  Ho7 Ho 0.29659 0.40722 0.06658 1.00000
  Ho8 Ho 0.61759 0.80051 0.32572 1.00000
  Ho9 Ho 0.06658 0.29659 0.40722 1.00000
  Ho10 Ho 0.59278 0.93342 0.70341 1.00000
  Ho11 Ho 0.32572 0.61759 0.80051 1.00000
  Ho12 Ho 0.19949 0.67428 0.38241 1.00000
  Sc1 Sc 0.10562 0.68410 0.00463 1.00000
  Sc2 Sc 0.31590 0.99537 0.89438 1.00000
  Sc3 Sc 0.99537 0.89438 0.31590 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.00463 0.10562 0.68410 1.00000
  Sc6 Sc 0.68410 0.00463 0.10562 1.00000
  Sc7 Sc 0.89438 0.31590 0.99537 1.00000
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