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LiHf2SnRh4

Alexandria ALEX

Alex-ID: agm044952904 · Space group: C2/m (#12)

Basic Information

Formula
LiHf2SnRh4
Alex-ID
agm044952904
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.47
ų
Cell a
4.5584
Å
Cell b
4.5584
Å
Cell c
8.0334
Å
α angle
69.67
°
β angle
110.33
°
γ angle
122.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf2SnRh4
Li
1.00 · 12.5%
Hf
2.00 · 25.0%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.7841
eV/atom
Corrected total energy
-61.5023
eV
Raw total energy
-61.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

LiHf2Rh3 Li7Sn2 Hf2SnRh5 LiHfSnRh

Computed at

2025-01-02 16:18:16

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: agm044952904).

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 agm044952904
data_agm044952904
_cell_length_a     4.55843
_cell_length_b     4.55843
_cell_length_c     8.03338
_cell_angle_alpha  69.66720
_cell_angle_beta   110.33280
_cell_angle_gamma  122.33843
_cell_volume       129.46926
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.24389 0.75611 0.23846 1.00000
  Hf2 Hf 0.75611 0.24389 0.76154 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.62482 0.37518 0.37144 1.00000
  Rh2 Rh 0.12645 0.87355 0.87840 1.00000
  Rh3 Rh 0.87355 0.12645 0.12160 1.00000
  Rh4 Rh 0.37518 0.62482 0.62856 1.00000
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