Li4Sc3Te2Pt3O16

Alexandria ALEX

Alex-ID: agm010200877 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Li4Sc3Te2Pt3O16

Alex-ID

agm010200877

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

344.30

Å³

Cell a

6.1770

Cell b

6.1770

Cell c

10.1822

α angle

90.12

β angle

90.12

γ angle

62.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Sc3Te2Pt3O16

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

3.00 · 10.7%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1108

eV/atom

Formation energy

-2.1198

eV/atom

Corrected total energy

-189.8834

Raw total energy

-178.6468

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.0924

Total magnetisation

0.0026

μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

Li4TeO5 Sc2TeO6 Li2TeO4 Sc2Pt2O7 Pt

Computed at

2024-07-10 08:33:22.751855

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: agm010200877).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010200877
data_agm010200877
_cell_length_a     6.17697
_cell_length_b     6.17697
_cell_length_c     10.18222
_cell_angle_alpha  90.12284
_cell_angle_beta   90.12284
_cell_angle_gamma  62.40372
_cell_volume       344.30248
_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 0.32275 0.32275 0.09908 1.00000
  Li2 Li 0.00889 0.00889 0.00575 1.00000
  Li3 Li 0.01108 0.01108 0.51002 1.00000
  Li4 Li 0.66060 0.66060 0.59462 1.00000
  Sc1 Sc 0.83269 0.83269 0.29068 1.00000
  Sc2 Sc 0.16627 0.65971 0.78849 1.00000
  Sc3 Sc 0.65971 0.16627 0.78849 1.00000
  Te1 Te 0.33999 0.33999 0.51690 1.00000
  Te2 Te 0.66812 0.66812 0.01153 1.00000
  Pt1 Pt 0.16832 0.16832 0.78514 1.00000
  Pt2 Pt 0.33502 0.83347 0.28543 1.00000
  Pt3 Pt 0.83347 0.33502 0.28543 1.00000
  O1 O 0.48009 0.48009 0.66034 1.00000
  O2 O 0.33560 0.33560 0.89636 1.00000
  O3 O 0.99666 0.99666 0.69099 1.00000
  O4 O 0.00705 0.00705 0.18670 1.00000
  O5 O 0.83481 0.83481 0.90925 1.00000
  O6 O 0.15825 0.15825 0.39060 1.00000
  O7 O 0.65836 0.65836 0.39187 1.00000
  O8 O 0.51018 0.51018 0.17870 1.00000
  O9 O 0.15368 0.70381 0.40604 1.00000
  O10 O 0.70381 0.15368 0.40604 1.00000
  O11 O 0.03874 0.47404 0.64986 1.00000
  O12 O 0.47404 0.03874 0.64986 1.00000
  O13 O 0.52405 0.95753 0.15557 1.00000
  O14 O 0.95753 0.52405 0.15557 1.00000
  O15 O 0.30903 0.85144 0.90144 1.00000
  O16 O 0.85144 0.30903 0.90144 1.00000

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