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LiSmPtO4

Alexandria ALEX

Alex-ID: agm005060041 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiSmPtO4
Alex-ID
agm005060041
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
203.72
ų
Cell a
6.3972
Å
Cell b
6.5310
Å
Cell c
7.2568
Å
α angle
123.75
°
β angle
90.00
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmPtO4
Li
2.00 · 14.3%
Sm
2.00 · 14.3%
Pt
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-2.2259
eV/atom
Corrected total energy
-96.2788
eV
Raw total energy
-90.6604
eV

Electronic Structure

Indirect band gap
1.2844
eV
Direct band gap
1.5069
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Sm2Pt2O7 Li2PtO3 Sm2O3

Computed at

2022-07-15 12:17:02.457093

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: agm005060041).

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 agm005060041
data_agm005060041
_cell_length_a     6.39725
_cell_length_b     6.53098
_cell_length_c     7.25684
_cell_angle_alpha  123.75004
_cell_angle_beta   90.00000
_cell_angle_gamma  119.32494
_cell_volume       203.72086
_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 0.93853 0.87705 0.18853 1.00000
  Li2 Li 0.06147 0.12295 0.81147 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  O1 O 0.76507 0.53013 0.69789 1.00000
  O2 O 0.28484 0.02663 0.26332 1.00000
  O3 O 0.74179 0.02663 0.26332 1.00000
  O4 O 0.76507 0.53013 0.33224 1.00000
  O5 O 0.23493 0.46987 0.66776 1.00000
  O6 O 0.71516 0.97337 0.73668 1.00000
  O7 O 0.25821 0.97337 0.73668 1.00000
  O8 O 0.23493 0.46987 0.30211 1.00000
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