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Li3Mn2(CO3)4

Alexandria ALEX

Alex-ID: agm005249984 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3Mn2(CO3)4
Alex-ID
agm005249984
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.78
ų
Cell a
5.3843
Å
Cell b
6.4445
Å
Cell c
8.6330
Å
α angle
84.07
°
β angle
106.51
°
γ angle
113.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2(CO3)4
Li
3.00 · 14.3%
Mn
2.00 · 9.5%
C
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.0210
eV/atom
Corrected total energy
-162.9155
eV
Raw total energy
-151.1263
eV

Electronic Structure

Indirect band gap
0.7267
eV
Direct band gap
0.7407
eV
DOS at Fermi level
-0.2091
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B3C4D12_39_spg1

Decomposition

LiMn(CO3)2 MnCO3 Li2CO3

Computed at

2023-05-08 16:27:12.575811

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: agm005249984).

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 agm005249984
data_agm005249984
_cell_length_a     5.38430
_cell_length_b     6.44447
_cell_length_c     8.63299
_cell_angle_alpha  84.06598
_cell_angle_beta   106.51210
_cell_angle_gamma  113.78821
_cell_volume       262.78047
_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 0.53459 0.05460 0.32251 1.00000
  Li2 Li 0.15989 0.94633 0.67651 1.00000
  Li3 Li 0.25995 0.47779 0.85450 1.00000
  Mn1 Mn 0.61928 0.48836 0.47684 1.00000
  Mn2 Mn 0.86554 0.99787 0.00455 1.00000
  C1 C 0.31300 0.39461 0.20680 1.00000
  C2 C 0.92328 0.88406 0.30850 1.00000
  C3 C 0.74311 0.12680 0.69598 1.00000
  C4 C 0.75129 0.61274 0.79361 1.00000
  O1 O 0.16409 0.34609 0.06222 1.00000
  O2 O 0.70341 0.91724 0.21833 1.00000
  O3 O 0.23438 0.44468 0.32133 1.00000
  O4 O 0.56997 0.39335 0.25472 1.00000
  O5 O 0.13184 0.92839 0.24939 1.00000
  O6 O 0.92632 0.80710 0.45577 1.00000
  O7 O 0.67583 0.19180 0.54674 1.00000
  O8 O 0.99131 0.12399 0.76009 1.00000
  O9 O 0.52861 0.53941 0.66688 1.00000
  O10 O 0.99254 0.63836 0.77950 1.00000
  O11 O 0.56638 0.06513 0.78294 1.00000
  O12 O 0.70083 0.65566 0.92072 1.00000
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