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Ba2HoCu2S5

Alexandria ALEX

Alex-ID: agm033643952 · Space group: C2/m (#12)

Basic Information

Formula
Ba2HoCu2S5
Alex-ID
agm033643952
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.78
ų
Cell a
7.1587
Å
Cell b
7.1587
Å
Cell c
9.2799
Å
α angle
66.16
°
β angle
113.84
°
γ angle
147.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoCu2S5
Ba
2.00 · 20.0%
Ho
1.00 · 10.0%
Cu
2.00 · 20.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.7927
eV/atom
Corrected total energy
-55.3084
eV
Raw total energy
-51.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_15_spg12

Decomposition

BaCuS2 BaHoCuS3

Computed at

2024-12-04 15:12:51

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: agm033643952).

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 agm033643952
data_agm033643952
_cell_length_a     7.15870
_cell_length_b     7.15870
_cell_length_c     9.27989
_cell_angle_alpha  66.15824
_cell_angle_beta   113.84176
_cell_angle_gamma  147.17609
_cell_volume       233.78103
_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
  Ba1 Ba 0.82044 0.17956 0.79160 1.00000
  Ba2 Ba 0.17956 0.82044 0.20840 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.44425 0.55575 0.20147 1.00000
  Cu2 Cu 0.55575 0.44425 0.79853 1.00000
  S1 S 0.85592 0.14408 0.18748 1.00000
  S2 S 0.14408 0.85592 0.81252 1.00000
  S3 S 0.61097 0.38903 0.43226 1.00000
  S4 S 0.38903 0.61097 0.56774 1.00000
  S5 S 0.50000 0.50000 0.00000 1.00000
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