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LiHf4Pt15

Alexandria ALEX

Alex-ID: agm052795083 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiHf4Pt15
Alex-ID
agm052795083
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
320.83
ų
Cell a
4.0126
Å
Cell b
4.0126
Å
Cell c
19.9255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf4Pt15
Li
1.00 · 5.0%
Hf
4.00 · 20.0%
Pt
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.9468
eV/atom
Corrected total energy
-151.9835
eV
Raw total energy
-151.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_18_spg123

Decomposition

LiHfPt6 HfPt3

Computed at

2024-11-07 21:27:02.490488

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: agm052795083).

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 agm052795083
data_agm052795083
_cell_length_a     4.01264
_cell_length_b     4.01264
_cell_length_c     19.92548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.82594
_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 0.50000 0.50000 0.19109 1.00000
  Hf2 Hf 0.50000 0.50000 0.39780 1.00000
  Hf3 Hf 0.50000 0.50000 0.60220 1.00000
  Hf4 Hf 0.50000 0.50000 0.80891 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.19701 1.00000
  Pt3 Pt 0.00000 0.00000 0.39915 1.00000
  Pt4 Pt 0.00000 0.00000 0.60085 1.00000
  Pt5 Pt 0.00000 0.00000 0.80299 1.00000
  Pt6 Pt 0.00000 0.50000 0.09521 1.00000
  Pt7 Pt 0.00000 0.50000 0.29756 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.70244 1.00000
  Pt10 Pt 0.00000 0.50000 0.90479 1.00000
  Pt11 Pt 0.50000 0.00000 0.09521 1.00000
  Pt12 Pt 0.50000 0.00000 0.29756 1.00000
  Pt13 Pt 0.50000 0.00000 0.50000 1.00000
  Pt14 Pt 0.50000 0.00000 0.70244 1.00000
  Pt15 Pt 0.50000 0.00000 0.90479 1.00000
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