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Y12Ho7Sc

Alexandria ALEX

Alex-ID: agm005774995 · Space group: R-3m (#166)

Basic Information

Formula
Y12Ho7Sc
Alex-ID
agm005774995
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
655.33
ų
Cell a
6.1085
Å
Cell b
11.3148
Å
Cell c
11.3148
Å
α angle
116.84
°
β angle
100.37
°
γ angle
100.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Ho7Sc
Y
12.00 · 60.0%
Ho
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
0.2330
eV/atom
Corrected total energy
-111.2779
eV
Raw total energy
-111.2779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9163
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

YHo8 Y5Ho Sc

Computed at

2023-07-16 10:30:49.119041

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: agm005774995).

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 agm005774995
data_agm005774995
_cell_length_a     6.10848
_cell_length_b     11.31476
_cell_length_c     11.31476
_cell_angle_alpha  116.83506
_cell_angle_beta   100.36721
_cell_angle_gamma  100.36721
_cell_volume       655.32624
_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 0.08565 0.58533 0.17148 1.00000
  Y2 Y 0.08583 0.17148 0.58616 1.00000
  Y3 Y 0.57571 0.64868 0.00060 1.00000
  Y4 Y 0.42489 0.00060 0.35192 1.00000
  Y5 Y 0.49967 0.41384 0.58533 1.00000
  Y6 Y 0.07297 0.64808 0.64868 1.00000
  Y7 Y 0.92703 0.35192 0.35132 1.00000
  Y8 Y 0.50033 0.58616 0.41467 1.00000
  Y9 Y 0.57511 0.99940 0.64808 1.00000
  Y10 Y 0.42429 0.35132 0.99940 1.00000
  Y11 Y 0.91417 0.82852 0.41384 1.00000
  Y12 Y 0.91435 0.41467 0.82852 1.00000
  Ho1 Ho 0.11385 0.75825 0.00065 1.00000
  Ho2 Ho 0.88680 0.00065 0.24240 1.00000
  Ho3 Ho 0.64439 0.75760 0.75825 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.35561 0.24240 0.24175 1.00000
  Ho6 Ho 0.11320 0.99935 0.75760 1.00000
  Ho7 Ho 0.88615 0.24175 0.99935 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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