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YHoTh2Sc

Alexandria ALEX

Alex-ID: agm004998670 · Space group: P2_1/m (#11)

Basic Information

Formula
YHoTh2Sc
Alex-ID
agm004998670
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.22
ų
Cell a
3.4501
Å
Cell b
8.3807
Å
Cell c
11.5483
Å
α angle
109.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoTh2Sc
Y
2.00 · 20.0%
Ho
2.00 · 20.0%
Th
4.00 · 40.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
0.1536
eV/atom
Corrected total energy
-62.8995
eV
Raw total energy
-62.8995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
15.4708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1692_spg11

Decomposition

YHoTh2 Sc

Computed at

2022-07-05 03:16:42.002241

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: agm004998670).

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 agm004998670
data_agm004998670
_cell_length_a     3.45010
_cell_length_b     8.38073
_cell_length_c     11.54826
_cell_angle_alpha  109.77277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.22354
_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 0.25000 0.20042 0.55480 1.00000
  Y2 Y 0.75000 0.79958 0.44520 1.00000
  Ho1 Ho 0.25000 0.94870 0.22879 1.00000
  Ho2 Ho 0.75000 0.05130 0.77121 1.00000
  Th1 Th 0.75000 0.58622 0.64620 1.00000
  Th2 Th 0.25000 0.41378 0.35380 1.00000
  Th3 Th 0.75000 0.55761 0.13708 1.00000
  Th4 Th 0.25000 0.44239 0.86292 1.00000
  Sc1 Sc 0.25000 0.18849 0.04305 1.00000
  Sc2 Sc 0.75000 0.81151 0.95695 1.00000
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