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Ho4ZnSe2S

Alexandria ALEX

Alex-ID: agm004820649 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ho4ZnSe2S
Alex-ID
agm004820649
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.88
ų
Cell a
3.9358
Å
Cell b
7.0330
Å
Cell c
7.0771
Å
α angle
108.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ZnSe2S
Ho
4.00 · 50.0%
Zn
1.00 · 12.5%
Se
2.00 · 25.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-1.5147
eV/atom
Corrected total energy
-42.8190
eV
Raw total energy
-42.1555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
2.6848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ho2SeS Ho5ZnSe4 HoZn

Computed at

2022-07-19 15:51:46.654441

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: agm004820649).

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 agm004820649
data_agm004820649
_cell_length_a     3.93577
_cell_length_b     7.03296
_cell_length_c     7.07714
_cell_angle_alpha  108.40101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.87982
_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 0.24724 0.24127 1.00000
  Ho2 Ho 0.50000 0.75276 0.75873 1.00000
  Ho3 Ho 0.00000 0.25563 0.76501 1.00000
  Ho4 Ho 0.00000 0.74437 0.23499 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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