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Ho2CuAgS4

Alexandria ALEX

Alex-ID: agm004869929 · Space group: Imma (#74)

Basic Information

Formula
Ho2CuAgS4
Alex-ID
agm004869929
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
353.82
ų
Cell a
7.7682
Å
Cell b
7.7682
Å
Cell c
8.4933
Å
α angle
123.13
°
β angle
123.13
°
γ angle
79.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CuAgS4
Ho
4.00 · 25.0%
Cu
2.00 · 12.5%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-1.5633
eV/atom
Corrected total energy
-90.3683
eV
Raw total energy
-85.0606
eV

Electronic Structure

Indirect band gap
1.3899
eV
Direct band gap
1.5231
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_472_spg15

Decomposition

HoAgS2 HoCuS2

Computed at

2023-01-30 15:01:06.659333

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: agm004869929).

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 agm004869929
data_agm004869929
_cell_length_a     7.76818
_cell_length_b     7.76818
_cell_length_c     8.49335
_cell_angle_alpha  123.13415
_cell_angle_beta   123.13422
_cell_angle_gamma  79.88180
_cell_volume       353.81738
_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
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 1.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00001 1.00000
  Ag2 Ag 1.00000 0.50000 0.49999 1.00000
  S1 S 0.25718 0.80823 0.03274 1.00000
  S2 S 0.69176 0.24282 0.46726 1.00000
  S3 S 0.30823 0.75717 0.53273 1.00000
  S4 S 0.74284 0.19177 0.96727 1.00000
  S5 S 0.75974 0.74039 0.04027 1.00000
  S6 S 0.75961 0.74026 0.45973 1.00000
  S7 S 0.24039 0.25974 0.54027 1.00000
  S8 S 0.24026 0.25961 0.95973 1.00000
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