Navigation

HEAS Data Platform · Materials Science Database

Li2Hf2ScPt5

Alexandria ALEX

Alex-ID: agm005132330 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Hf2ScPt5
Alex-ID
agm005132330
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
315.33
ų
Cell a
3.6529
Å
Cell b
9.2911
Å
Cell c
9.2911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hf2ScPt5
Li
4.00 · 20.0%
Hf
4.00 · 20.0%
Sc
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.8617
eV/atom
Corrected total energy
-138.2460
eV
Raw total energy
-138.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiSc2Pt3 LiHfPt2 HfPt

Computed at

2022-07-14 21:33:54.343920

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: agm005132330).

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 agm005132330
data_agm005132330
_cell_length_a     3.65286
_cell_length_b     9.29110
_cell_length_c     9.29110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.33142
_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 0.00000 0.12082 0.62082 1.00000
  Li2 Li 0.00000 0.87918 0.37918 1.00000
  Li3 Li 0.00000 0.62082 0.87918 1.00000
  Li4 Li 0.00000 0.37918 0.12082 1.00000
  Hf1 Hf 0.00000 0.67517 0.17517 1.00000
  Hf2 Hf 0.00000 0.32483 0.82483 1.00000
  Hf3 Hf 0.00000 0.17517 0.32483 1.00000
  Hf4 Hf 0.00000 0.82483 0.67517 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.20908 0.07378 1.00000
  Pt2 Pt 0.50000 0.79092 0.92622 1.00000
  Pt3 Pt 0.50000 0.07378 0.79092 1.00000
  Pt4 Pt 0.50000 0.70908 0.42622 1.00000
  Pt5 Pt 0.50000 0.92622 0.20908 1.00000
  Pt6 Pt 0.50000 0.29092 0.57378 1.00000
  Pt7 Pt 0.50000 0.57378 0.70908 1.00000
  Pt8 Pt 0.50000 0.42622 0.29092 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
Get direct link