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Li4Sc2Mn3Fe3O16

Alexandria ALEX

Alex-ID: agm010194022 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4Sc2Mn3Fe3O16
Alex-ID
agm010194022
Elements
5
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
284.68
ų
Cell a
5.8327
Å
Cell b
5.8327
Å
Cell c
9.7088
Å
α angle
89.87
°
β angle
89.87
°
γ angle
59.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sc2Mn3Fe3O16
Li
4.00 · 14.3%
Sc
2.00 · 7.1%
Mn
3.00 · 10.7%
Fe
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-2.1901
eV/atom
Corrected total energy
-213.8686
eV
Raw total energy
-189.3904
eV

Electronic Structure

Indirect band gap
0.4604
eV
Direct band gap
0.4610
eV
DOS at Fermi level
0.1676
Total magnetisation
12.9864
μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

LiO8 Li4Mn5O12 Fe2O3 Li2MnO3 Sc2O3

Computed at

2024-05-29 17:09:08.308901

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: agm010194022).

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 agm010194022
data_agm010194022
_cell_length_a     5.83273
_cell_length_b     5.83273
_cell_length_c     9.70882
_cell_angle_alpha  89.86530
_cell_angle_beta   89.86530
_cell_angle_gamma  59.52897
_cell_volume       284.68099
_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 0.66771 0.66771 0.88995 1.00000
  Li2 Li 0.99881 0.99881 0.99880 1.00000
  Li3 Li 0.00231 0.00231 0.49679 1.00000
  Li4 Li 0.33257 0.33257 0.38886 1.00000
  Sc1 Sc 0.66520 0.66520 0.49277 1.00000
  Sc2 Sc 0.32883 0.32883 0.99309 1.00000
  Mn1 Mn 0.66263 0.16844 0.71571 1.00000
  Mn2 Mn 0.83108 0.83108 0.21588 1.00000
  Mn3 Mn 0.16844 0.66263 0.71571 1.00000
  Fe1 Fe 0.82554 0.34046 0.21470 1.00000
  Fe2 Fe 0.34046 0.82554 0.21470 1.00000
  Fe3 Fe 0.16872 0.16872 0.71494 1.00000
  O1 O 0.83874 0.31592 0.60587 1.00000
  O2 O 0.51600 0.51600 0.32911 1.00000
  O3 O 0.66991 0.66991 0.10802 1.00000
  O4 O 0.99814 0.99814 0.31139 1.00000
  O5 O 0.99695 0.99695 0.81295 1.00000
  O6 O 0.31592 0.83874 0.60587 1.00000
  O7 O 0.96514 0.51721 0.32981 1.00000
  O8 O 0.51721 0.96514 0.32981 1.00000
  O9 O 0.15508 0.15508 0.10691 1.00000
  O10 O 0.84295 0.84295 0.60495 1.00000
  O11 O 0.48755 0.03325 0.82992 1.00000
  O12 O 0.03325 0.48755 0.82992 1.00000
  O13 O 0.33754 0.33754 0.60901 1.00000
  O14 O 0.68138 0.15783 0.10622 1.00000
  O15 O 0.48327 0.48327 0.83018 1.00000
  O16 O 0.15783 0.68138 0.10622 1.00000
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