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Ho3Zr2In3

Alexandria ALEX

Alex-ID: agm010089718 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ho3Zr2In3
Alex-ID
agm010089718
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
414.10
ų
Cell a
9.0531
Å
Cell b
9.0531
Å
Cell c
5.8342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zr2In3
Ho
6.00 · 37.5%
Zr
4.00 · 25.0%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-83.1634
eV
Raw total energy
-83.1634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.5024
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Ho4ZrIn3 Zr3In HoIn

Computed at

2024-05-06 02:45:22.174580

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: agm010089718).

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 agm010089718
data_agm010089718
_cell_length_a     9.05314
_cell_length_b     9.05314
_cell_length_c     5.83419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       414.10422
_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 0.23696 0.23696 0.25000 1.00000
  Ho2 Ho 0.76304 0.00000 0.25000 1.00000
  Ho3 Ho 0.00000 0.76304 0.25000 1.00000
  Ho4 Ho 0.76304 0.76304 0.75000 1.00000
  Ho5 Ho 0.23696 0.00000 0.75000 1.00000
  Ho6 Ho 0.00000 0.23696 0.75000 1.00000
  Zr1 Zr 0.33333 0.66667 0.00000 1.00000
  Zr2 Zr 0.66667 0.33333 0.50000 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Zr4 Zr 0.33333 0.66667 0.50000 1.00000
  In1 In 0.59436 0.59436 0.25000 1.00000
  In2 In 0.40564 0.00000 0.25000 1.00000
  In3 In 0.00000 0.40564 0.25000 1.00000
  In4 In 0.40564 0.40564 0.75000 1.00000
  In5 In 0.59436 0.00000 0.75000 1.00000
  In6 In 0.00000 0.59436 0.75000 1.00000
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