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Ho3Zn2Sn

Alexandria ALEX

Alex-ID: agm034480243 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3Zn2Sn
Alex-ID
agm034480243
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
283.95
ų
Cell a
8.1153
Å
Cell b
8.1153
Å
Cell c
7.1879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zn2Sn
Ho
6.00 · 50.0%
Zn
4.00 · 33.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.4526
eV/atom
Corrected total energy
-46.0206
eV
Raw total energy
-46.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
7.9611
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

HoZn Ho5Sn3 HoZn2

Computed at

2025-04-14 14:57:03

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: agm034480243).

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 agm034480243
data_agm034480243
_cell_length_a     8.11527
_cell_length_b     8.11527
_cell_length_c     7.18792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14230
_cell_volume       283.94713
_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 0.83569 0.16431 0.73925 1.00000
  Ho2 Ho 0.50000 0.50000 0.26380 1.00000
  Ho3 Ho 0.16431 0.83569 0.26075 1.00000
  Ho4 Ho 0.83569 0.16431 0.26075 1.00000
  Ho5 Ho 0.16431 0.83569 0.73925 1.00000
  Ho6 Ho 0.50000 0.50000 0.73620 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.33095 0.66905 0.50000 1.00000
  Zn4 Zn 0.66905 0.33095 0.50000 1.00000
  Sn1 Sn 0.33809 0.66191 0.00000 1.00000
  Sn2 Sn 0.66191 0.33809 0.00000 1.00000
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