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Li3Mn5Cr3O16

Alexandria ALEX

Alex-ID: agm005291165 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3Mn5Cr3O16
Alex-ID
agm005291165
Elements
4
Sites
27
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.18
ų
Cell a
5.8560
Å
Cell b
5.9177
Å
Cell c
13.1587
Å
α angle
132.02
°
β angle
77.15
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn5Cr3O16
Li
3.00 · 11.1%
Mn
5.00 · 18.5%
Cr
3.00 · 11.1%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-2.1099
eV/atom
Corrected total energy
-216.7580
eV
Raw total energy
-191.0781
eV

Electronic Structure

Indirect band gap
1.3549
eV
Direct band gap
1.3549
eV
DOS at Fermi level
-0.0004
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

A3B3C5D16_1_spg12

Decomposition

MnO2 Cr2O3 Mn2O3 Li24Mn11CrO36

Computed at

2023-05-11 03:31:57.908774

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: agm005291165).

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 agm005291165
data_agm005291165
_cell_length_a     5.85598
_cell_length_b     5.91773
_cell_length_c     13.15865
_cell_angle_alpha  132.02168
_cell_angle_beta   77.14545
_cell_angle_gamma  119.65521
_cell_volume       290.18268
_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 0.69367 0.94572 0.57222 1.00000
  Li2 Li 0.00766 0.00431 0.00277 1.00000
  Li3 Li 0.32302 0.06671 0.43400 1.00000
  Mn1 Mn 0.50839 0.00630 0.00312 1.00000
  Mn2 Mn 0.75506 0.75143 0.75268 1.00000
  Mn3 Mn 0.26162 0.26101 0.25353 1.00000
  Mn4 Mn 0.25731 0.75143 0.75268 1.00000
  Mn5 Mn 0.75938 0.26104 0.25353 1.00000
  Cr1 Cr 0.25681 0.25957 0.75961 1.00000
  Cr2 Cr 0.00832 0.50624 0.50311 1.00000
  Cr3 Cr 0.75984 0.75285 0.24661 1.00000
  O1 O 0.60751 0.06982 0.86840 1.00000
  O2 O 0.11402 0.07251 0.85813 1.00000
  O3 O 0.66494 0.13845 0.36626 1.00000
  O4 O 0.17144 0.65843 0.87685 1.00000
  O5 O 0.39016 0.41555 0.64882 1.00000
  O6 O 0.39290 0.35391 0.12933 1.00000
  O7 O 0.90123 0.42741 0.63855 1.00000
  O8 O 0.89598 0.87405 0.63997 1.00000
  O9 O 0.12067 0.13843 0.36627 1.00000
  O10 O 0.62374 0.65846 0.87687 1.00000
  O11 O 0.11543 0.58505 0.36766 1.00000
  O12 O 0.84523 0.35395 0.12935 1.00000
  O13 O 0.62649 0.59688 0.35740 1.00000
  O14 O 0.35171 0.87401 0.63996 1.00000
  O15 O 0.90260 0.93983 0.14808 1.00000
  O16 O 0.40918 0.94266 0.13781 1.00000
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