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HoZr5Se12

Alexandria ALEX

Alex-ID: agm067693147 · Space group: P2/m (#10)

Basic Information

Formula
HoZr5Se12
Alex-ID
agm067693147
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
496.75
ų
Cell a
3.8280
Å
Cell b
9.2937
Å
Cell c
14.8419
Å
α angle
109.82
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZr5Se12
Ho
1.00 · 5.6%
Zr
5.00 · 27.8%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.3338
eV/atom
Corrected total energy
-113.2149
eV
Raw total energy
-113.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_129_spg2

Decomposition

ZrSe3 ZrSe2 Ho2Se3

Computed at

2025-03-24 08:57:54

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: agm067693147).

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 agm067693147
data_agm067693147
_cell_length_a     3.82801
_cell_length_b     9.29368
_cell_length_c     14.84188
_cell_angle_alpha  109.81669
_cell_angle_beta   90.00169
_cell_angle_gamma  90.00639
_cell_volume       496.75115
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.49989 0.16710 0.83109 1.00000
  Zr3 Zr 0.50011 0.83290 0.16891 1.00000
  Zr4 Zr 0.99998 0.66388 0.33353 1.00000
  Zr5 Zr 0.00002 0.33612 0.66647 1.00000
  Se1 Se 0.50009 0.10332 0.14747 1.00000
  Se2 Se 0.49991 0.89668 0.85253 1.00000
  Se3 Se 0.00002 0.38981 0.36441 1.00000
  Se4 Se 0.99998 0.61019 0.63559 1.00000
  Se5 Se 0.99981 0.06414 0.69105 1.00000
  Se6 Se 0.00009 0.28337 0.96301 1.00000
  Se7 Se 0.99991 0.71663 0.03699 1.00000
  Se8 Se 0.00019 0.93586 0.30895 1.00000
  Se9 Se 0.49989 0.22777 0.52852 1.00000
  Se10 Se 0.49992 0.55365 0.20005 1.00000
  Se11 Se 0.50008 0.44635 0.79995 1.00000
  Se12 Se 0.50011 0.77223 0.47148 1.00000
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