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La2Ni(H3Pt)2

Alexandria ALEX

Alex-ID: agm006579901 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ni(H3Pt)2
Alex-ID
agm006579901
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.78
ų
Cell a
6.0657
Å
Cell b
6.0657
Å
Cell c
6.5490
Å
α angle
55.94
°
β angle
55.94
°
γ angle
44.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni(H3Pt)2
La
2.00 · 18.2%
Ni
1.00 · 9.1%
H
6.00 · 54.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.5553
eV/atom
Corrected total energy
-53.3615
eV
Raw total energy
-53.3615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1713
eV
DOS at Fermi level
2.2177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1206_spg2

Decomposition

LaNiH4 LaH4Pt La(NiH3)2 La15Pt32

Computed at

2024-02-28 15:16:05.399549

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: agm006579901).

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 agm006579901
data_agm006579901
_cell_length_a     6.06574
_cell_length_b     6.06574
_cell_length_c     6.54899
_cell_angle_alpha  55.94493
_cell_angle_beta   55.94493
_cell_angle_gamma  44.17522
_cell_volume       133.78023
_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
  La1 La 0.70285 0.70285 0.80359 1.00000
  La2 La 0.29715 0.29715 0.19641 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.79606 0.79606 0.34747 1.00000
  H2 H 0.63232 0.18420 0.75638 1.00000
  H3 H 0.81580 0.36768 0.24362 1.00000
  H4 H 0.36768 0.81580 0.24362 1.00000
  H5 H 0.18420 0.63232 0.75638 1.00000
  H6 H 0.20394 0.20394 0.65253 1.00000
  Pt1 Pt 0.97678 0.97678 0.24724 1.00000
  Pt2 Pt 0.02322 0.02322 0.75276 1.00000
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