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Li3FePtO5

Alexandria ALEX

Alex-ID: agm021753636 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3FePtO5
Alex-ID
agm021753636
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.74
ų
Cell a
5.1658
Å
Cell b
5.9854
Å
Cell c
6.7768
Å
α angle
102.34
°
β angle
97.80
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3FePtO5
Li
6.00 · 30.0%
Fe
2.00 · 10.0%
Pt
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8261
eV/atom
Corrected total energy
-126.6875
eV
Raw total energy
-114.1986
eV

Electronic Structure

Indirect band gap
1.6483
eV
Direct band gap
1.7652
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9613
μB

Additional Information

Prototype ID

ABC3D5_74_spg2

Decomposition

Li3FePtO5

Computed at

2024-12-03 09:50:04

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: agm021753636).

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 agm021753636
data_agm021753636
_cell_length_a     5.16575
_cell_length_b     5.98542
_cell_length_c     6.77677
_cell_angle_alpha  102.34375
_cell_angle_beta   97.79852
_cell_angle_gamma  106.63023
_cell_volume       191.73943
_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 0.38399 0.29652 0.31576 1.00000
  Li2 Li 0.19824 0.90612 0.90454 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.80176 0.09388 0.09546 1.00000
  Li5 Li 0.61601 0.70348 0.68424 1.00000
  Li6 Li 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.19592 0.39040 0.88829 1.00000
  Fe2 Fe 0.80408 0.60960 0.11171 1.00000
  Pt1 Pt 0.60115 0.20257 0.70100 1.00000
  Pt2 Pt 0.39885 0.79743 0.29900 1.00000
  O1 O 0.09745 0.93408 0.19642 1.00000
  O2 O 0.89695 0.54117 0.81019 1.00000
  O3 O 0.68221 0.13741 0.40944 1.00000
  O4 O 0.49262 0.73695 0.01051 1.00000
  O5 O 0.30560 0.35415 0.61534 1.00000
  O6 O 0.50738 0.26305 0.98949 1.00000
  O7 O 0.31779 0.86259 0.59056 1.00000
  O8 O 0.10305 0.45883 0.18981 1.00000
  O9 O 0.90255 0.06592 0.80358 1.00000
  O10 O 0.69440 0.64585 0.38466 1.00000
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