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LiCa2HPt

Alexandria ALEX

Alex-ID: agm007640318 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiCa2HPt
Alex-ID
agm007640318
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.35
ų
Cell a
4.2005
Å
Cell b
5.9784
Å
Cell c
8.3784
Å
α angle
70.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2HPt
Li
2.00 · 20.0%
Ca
4.00 · 40.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.5739
eV/atom
Corrected total energy
-36.2304
eV
Raw total energy
-36.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1853
eV
DOS at Fermi level
2.7081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1619_spg11

Decomposition

Li(CaPt)2 LiH Ca7Pt3 CaH2

Computed at

2024-06-24 12:04:51.194936

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: agm007640318).

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 agm007640318
data_agm007640318
_cell_length_a     4.20053
_cell_length_b     5.97836
_cell_length_c     8.37837
_cell_angle_alpha  70.51538
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.35040
_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 0.75000 0.61940 0.71847 1.00000
  Li2 Li 0.25000 0.38060 0.28153 1.00000
  Ca1 Ca 0.25000 0.78797 0.94317 1.00000
  Ca2 Ca 0.25000 0.78289 0.43255 1.00000
  Ca3 Ca 0.75000 0.21203 0.05683 1.00000
  Ca4 Ca 0.75000 0.21711 0.56745 1.00000
  H1 H 0.75000 0.86261 0.52972 1.00000
  H2 H 0.25000 0.13739 0.47028 1.00000
  Pt1 Pt 0.75000 0.64287 0.20602 1.00000
  Pt2 Pt 0.25000 0.35713 0.79398 1.00000
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