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Hf2Zn2Rh3

Alexandria ALEX

Alex-ID: agm005558652 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Zn2Rh3
Alex-ID
agm005558652
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.67
ų
Cell a
4.5349
Å
Cell b
4.5295
Å
Cell c
6.8412
Å
α angle
78.82
°
β angle
109.30
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zn2Rh3
Hf
2.00 · 28.6%
Zn
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.7270
eV/atom
Corrected total energy
-49.6069
eV
Raw total energy
-49.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_399_spg12

Decomposition

HfZnRh HfZnRh2

Computed at

2023-06-10 02:31:35.701098

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: agm005558652).

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 agm005558652
data_agm005558652
_cell_length_a     4.53494
_cell_length_b     4.52955
_cell_length_c     6.84117
_cell_angle_alpha  78.81757
_cell_angle_beta   109.29998
_cell_angle_gamma  120.10793
_cell_volume       114.66634
_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
  Hf1 Hf 0.74533 0.32600 0.16422 1.00000
  Hf2 Hf 0.25467 0.67400 0.83578 1.00000
  Zn1 Zn 0.19145 0.98157 0.40098 1.00000
  Zn2 Zn 0.80855 0.01843 0.59902 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.54297 0.34702 0.73920 1.00000
  Rh3 Rh 0.45703 0.65298 0.26080 1.00000
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