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Ho2Zr2In3

Alexandria ALEX

Alex-ID: agm011291702 · Space group: Immm (#71)

Basic Information

Formula
Ho2Zr2In3
Alex-ID
agm011291702
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.52
ų
Cell a
12.5226
Å
Cell b
12.5226
Å
Cell c
12.5226
Å
α angle
164.24
°
β angle
161.12
°
γ angle
24.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zr2In3
Ho
2.00 · 28.6%
Zr
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.3429
eV/atom
Corrected total energy
-36.9622
eV
Raw total energy
-36.9622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_14_spg164

Decomposition

Zr3In ZrIn HoIn

Computed at

2025-04-20 05:25:13

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: agm011291702).

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 agm011291702
data_agm011291702
_cell_length_a     12.52257
_cell_length_b     12.52257
_cell_length_c     12.52257
_cell_angle_alpha  164.24155
_cell_angle_beta   161.12086
_cell_angle_gamma  24.68488
_cell_volume       172.51993
_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 0.92586 0.42586 0.50000 1.00000
  Ho2 Ho 0.07414 0.57414 0.50000 1.00000
  Zr1 Zr 0.78526 0.28526 0.50000 1.00000
  Zr2 Zr 0.21474 0.71474 0.50000 1.00000
  In1 In 0.65113 0.15113 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.34887 0.84887 0.50000 1.00000
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