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LaSb(H3Pt)2

Alexandria ALEX

Alex-ID: agm007706008 · Space group: C2/c (#15)

Basic Information

Formula
LaSb(H3Pt)2
Alex-ID
agm007706008
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.54
ų
Cell a
7.1046
Å
Cell b
7.1046
Å
Cell c
7.2686
Å
α angle
57.77
°
β angle
57.77
°
γ angle
74.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSb(H3Pt)2
La
2.00 · 10.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.3755
eV/atom
Corrected total energy
-88.8387
eV
Raw total energy
-88.8387
eV

Electronic Structure

Indirect band gap
0.1163
eV
Direct band gap
0.1163
eV
DOS at Fermi level
1.1150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_374_spg15

Decomposition

LaH7Pt2 LaH6Pt LaH4Pt Sb2Pt

Computed at

2024-03-16 01:25:44.140197

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: agm007706008).

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 agm007706008
data_agm007706008
_cell_length_a     7.10457
_cell_length_b     7.10457
_cell_length_c     7.26861
_cell_angle_alpha  57.77445
_cell_angle_beta   57.77445
_cell_angle_gamma  74.01557
_cell_volume       262.53535
_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 0.68294 0.31706 0.75000 1.00000
  La2 La 0.31706 0.68294 0.25000 1.00000
  Sb1 Sb 0.16315 0.83685 0.75000 1.00000
  Sb2 Sb 0.83685 0.16315 0.25000 1.00000
  H1 H 0.51660 0.98955 0.83593 1.00000
  H2 H 0.01045 0.48340 0.66407 1.00000
  H3 H 0.48340 0.01045 0.16407 1.00000
  H4 H 0.98955 0.51660 0.33593 1.00000
  H5 H 0.27315 0.33665 0.91880 1.00000
  H6 H 0.66335 0.72685 0.58120 1.00000
  H7 H 0.72685 0.66335 0.08120 1.00000
  H8 H 0.33665 0.27315 0.41880 1.00000
  H9 H 0.37159 0.35596 0.66041 1.00000
  H10 H 0.64404 0.62841 0.83959 1.00000
  H11 H 0.62841 0.64404 0.33959 1.00000
  H12 H 0.35596 0.37159 0.16041 1.00000
  Pt1 Pt 0.13886 0.42660 0.12011 1.00000
  Pt2 Pt 0.57340 0.86114 0.37989 1.00000
  Pt3 Pt 0.86114 0.57340 0.87989 1.00000
  Pt4 Pt 0.42660 0.13886 0.62011 1.00000
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