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YHo2(ScBi2)3

Alexandria ALEX

Alex-ID: agm004629322 · Space group: C2/m (#12)

Basic Information

Formula
YHo2(ScBi2)3
Alex-ID
agm004629322
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.64
ų
Cell a
7.5711
Å
Cell b
7.5711
Å
Cell c
7.5579
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2(ScBi2)3
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
Sc
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.7548
eV/atom
Corrected total energy
-66.9585
eV
Raw total energy
-66.9585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1940
eV
DOS at Fermi level
2.1155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

YHo3Bi4 Y3HoBi4 ScBi

Computed at

2022-06-29 03:04:03.514884

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: agm004629322).

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 agm004629322
data_agm004629322
_cell_length_a     7.57115
_cell_length_b     7.57115
_cell_length_c     7.55787
_cell_angle_alpha  99.59864
_cell_angle_beta   99.59864
_cell_angle_gamma  120.01743
_cell_volume       353.63954
_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 0.33315 0.66685 0.00000 1.00000
  Ho2 Ho 0.66685 0.33315 0.00000 1.00000
  Sc1 Sc 0.16618 0.83382 0.50000 1.00000
  Sc2 Sc 0.83382 0.16618 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.91187 0.57755 0.73575 1.00000
  Bi2 Bi 0.75354 0.75354 0.26389 1.00000
  Bi3 Bi 0.08813 0.42245 0.26425 1.00000
  Bi4 Bi 0.57755 0.91187 0.73575 1.00000
  Bi5 Bi 0.24646 0.24646 0.73611 1.00000
  Bi6 Bi 0.42245 0.08813 0.26425 1.00000
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