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YbHoCuS3

Alexandria ALEX

Alex-ID: agm090608342 · Space group: P2_1/m (#11)

Basic Information

Formula
YbHoCuS3
Alex-ID
agm090608342
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
250.97
ų
Cell a
7.9403
Å
Cell b
3.8221
Å
Cell c
8.4545
Å
α angle
90.00
°
β angle
102.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbHoCuS3
Yb
2.00 · 16.7%
Ho
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-1.9576
eV/atom
Corrected total energy
-68.7853
eV
Raw total energy
-64.8045
eV

Electronic Structure

Indirect band gap
0.0127
eV
Direct band gap
0.0240
eV
DOS at Fermi level
55.7175
Total magnetisation
0.4956
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

YbHoCuS3

Computed at

2025-03-24 10:57:19

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: agm090608342).

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 agm090608342
data_agm090608342
_cell_length_a     7.94031
_cell_length_b     3.82205
_cell_length_c     8.45450
_cell_angle_alpha  90.00000
_cell_angle_beta   102.00136
_cell_angle_gamma  90.00000
_cell_volume       250.97104
_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
  Yb1 Yb 0.31859 0.75000 0.26901 1.00000
  Yb2 Yb 0.68141 0.25000 0.73099 1.00000
  Ho1 Ho 0.17047 0.25000 0.67163 1.00000
  Ho2 Ho 0.82953 0.75000 0.32837 1.00000
  Cu1 Cu 0.41378 0.75000 0.91626 1.00000
  Cu2 Cu 0.58622 0.25000 0.08374 1.00000
  S1 S 0.40565 0.75000 0.63784 1.00000
  S2 S 0.59435 0.25000 0.36216 1.00000
  S3 S 0.27368 0.25000 0.99740 1.00000
  S4 S 0.72632 0.75000 0.00260 1.00000
  S5 S 0.07650 0.25000 0.33721 1.00000
  S6 S 0.92350 0.75000 0.66279 1.00000
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