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Ho3(ZrS)4

Alexandria ALEX

Alex-ID: agm009593231 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(ZrS)4
Alex-ID
agm009593231
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.34
ų
Cell a
3.6571
Å
Cell b
7.0838
Å
Cell c
9.9211
Å
α angle
102.58
°
β angle
100.64
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ZrS)4
Ho
3.00 · 27.3%
Zr
4.00 · 36.4%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-1.4097
eV/atom
Corrected total energy
-79.9445
eV
Raw total energy
-77.2906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_363_spg2

Decomposition

Zr2S Zr9S2 HoS

Computed at

2024-06-27 21:54:09.826048

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: agm009593231).

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 agm009593231
data_agm009593231
_cell_length_a     3.65707
_cell_length_b     7.08380
_cell_length_c     9.92107
_cell_angle_alpha  102.58241
_cell_angle_beta   100.63513
_cell_angle_gamma  104.93796
_cell_volume       234.33652
_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 0.34484 0.86579 0.32378 1.00000
  Ho2 Ho 0.65516 0.13421 0.67622 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.85695 0.08897 0.12501 1.00000
  Zr2 Zr 0.14305 0.91103 0.87499 1.00000
  Zr3 Zr 0.35908 0.58253 0.63567 1.00000
  Zr4 Zr 0.64092 0.41747 0.36433 1.00000
  S1 S 0.08429 0.47592 0.19283 1.00000
  S2 S 0.07094 0.19582 0.44562 1.00000
  S3 S 0.92906 0.80418 0.55438 1.00000
  S4 S 0.91571 0.52408 0.80717 1.00000
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