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Li4MnFe2PtO8

Alexandria ALEX

Alex-ID: agm010318148 · Space group: Cm (#8)

Basic Information

Formula
Li4MnFe2PtO8
Alex-ID
agm010318148
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.80
ų
Cell a
5.2322
Å
Cell b
5.2322
Å
Cell c
10.6490
Å
α angle
80.21
°
β angle
99.79
°
γ angle
146.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MnFe2PtO8
Li
4.00 · 25.0%
Mn
1.00 · 6.3%
Fe
2.00 · 12.5%
Pt
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.8799
eV/atom
Corrected total energy
-109.5830
eV
Raw total energy
-96.8178
eV

Electronic Structure

Indirect band gap
0.6580
eV
Direct band gap
0.6615
eV
DOS at Fermi level
-0.0722
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Li10MnFe9O20 Li2PtO3 Li2MnO3 Mn(FeO2)2 Pt

Computed at

2025-03-30 16:02:04

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: agm010318148).

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 agm010318148
data_agm010318148
_cell_length_a     5.23224
_cell_length_b     5.23224
_cell_length_c     10.64902
_cell_angle_alpha  80.20778
_cell_angle_beta   99.79222
_cell_angle_gamma  146.15097
_cell_volume       159.79830
_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 0.00525 0.99475 0.00734 1.00000
  Li2 Li 0.49655 0.50345 0.76092 1.00000
  Li3 Li 0.00738 0.99262 0.47189 1.00000
  Li4 Li 0.49392 0.50608 0.23517 1.00000
  Mn1 Mn 0.25171 0.74829 0.37030 1.00000
  Fe1 Fe 0.75311 0.24689 0.12870 1.00000
  Fe2 Fe 0.25252 0.74748 0.88518 1.00000
  Pt1 Pt 0.75060 0.24940 0.63194 1.00000
  O1 O 0.86585 0.13415 0.81569 1.00000
  O2 O 0.36466 0.63534 0.57776 1.00000
  O3 O 0.87557 0.12443 0.29888 1.00000
  O4 O 0.36602 0.63398 0.05697 1.00000
  O5 O 0.63381 0.36619 0.45353 1.00000
  O6 O 0.13573 0.86427 0.17529 1.00000
  O7 O 0.63817 0.36183 0.93513 1.00000
  O8 O 0.14041 0.85959 0.69530 1.00000
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