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Li32Mn13Cr3O48

Alexandria ALEX

Alex-ID: agm005274440 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li32Mn13Cr3O48
Alex-ID
agm005274440
Elements
4
Sites
96
Space group
P1 (#1)
Crystal system
triclinic
Volume
833.43
ų
Cell a
5.0098
Å
Cell b
8.6651
Å
Cell c
19.4655
Å
α angle
98.15
°
β angle
94.87
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li32Mn13Cr3O48
Li
32.00 · 33.3%
Mn
13.00 · 13.5%
Cr
3.00 · 3.1%
O
48.00 · 50.0%

Energy & Stability

Energy above hull
0.6350
eV/atom
Formation energy
-2.1435
eV/atom
Corrected total energy
-653.0910
eV
Raw total energy
-591.4910
eV

Electronic Structure

Indirect band gap
1.2727
eV
Direct band gap
1.2727
eV
DOS at Fermi level
-0.0063
Total magnetisation
-27.0767
μB

Additional Information

Prototype ID

A3B13C32D48_1_spg1

Decomposition

Li3CrO4 LiCrO2 Li24Mn11CrO36

Computed at

2024-10-18 14:04:30

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: agm005274440).

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 agm005274440
data_agm005274440
_cell_length_a     5.00984
_cell_length_b     8.66515
_cell_length_c     19.46555
_cell_angle_alpha  98.14922
_cell_angle_beta   94.87235
_cell_angle_gamma  89.81337
_cell_volume       833.43096
_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 0.99215 0.16899 0.24965 1.00000
  Li2 Li 0.87324 0.37222 0.37458 1.00000
  Li3 Li 0.74684 0.25064 0.99993 1.00000
  Li4 Li 0.74346 0.92100 0.00063 1.00000
  Li5 Li 0.99132 0.17110 0.75099 1.00000
  Li6 Li 0.75393 0.57971 0.50056 1.00000
  Li7 Li 0.87583 0.37589 0.87547 1.00000
  Li8 Li 0.75003 0.24977 0.49990 1.00000
  Li9 Li 0.74450 0.92179 0.50033 1.00000
  Li10 Li 0.62558 0.12503 0.12501 1.00000
  Li11 Li 0.76289 0.58092 0.00118 1.00000
  Li12 Li 0.50636 0.32902 0.24945 1.00000
  Li13 Li 0.62938 0.12399 0.62460 1.00000
  Li14 Li 0.50288 0.99934 0.24998 1.00000
  Li15 Li 0.48745 0.66925 0.24893 1.00000
  Li16 Li 0.51330 0.33515 0.75132 1.00000
  Li17 Li 0.37347 0.87406 0.37467 1.00000
  Li18 Li 0.49788 0.99992 0.75028 1.00000
  Li19 Li 0.24519 0.75050 0.00128 1.00000
  Li20 Li 0.49431 0.66765 0.74912 1.00000
  Li21 Li 0.24146 0.42006 0.00013 1.00000
  Li22 Li 0.37509 0.87764 0.87524 1.00000
  Li23 Li 0.25134 0.07597 0.49845 1.00000
  Li24 Li 0.25494 0.75101 0.49928 1.00000
  Li25 Li 0.12562 0.62502 0.12503 1.00000
  Li26 Li 0.23935 0.42078 0.49951 1.00000
  Li27 Li 0.00843 0.82981 0.24994 1.00000
  Li28 Li 0.25786 0.08118 0.00023 1.00000
  Li29 Li 0.12699 0.62455 0.62542 1.00000
  Li30 Li 0.00490 0.49957 0.24879 1.00000
  Li31 Li 0.00668 0.83060 0.74993 1.00000
  Li32 Li 0.00102 0.49834 0.75040 1.00000
  Mn1 Mn 0.87481 0.04123 0.37509 1.00000
  Mn2 Mn 0.87523 0.70799 0.87522 1.00000
  Mn3 Mn 0.87529 0.04111 0.87495 1.00000
  Mn4 Mn 0.62627 0.79159 0.12505 1.00000
  Mn5 Mn 0.62462 0.45837 0.12495 1.00000
  Mn6 Mn 0.62503 0.79232 0.62501 1.00000
  Mn7 Mn 0.62762 0.46045 0.62584 1.00000
  Mn8 Mn 0.37379 0.54192 0.37480 1.00000
  Mn9 Mn 0.37329 0.20881 0.37501 1.00000
  Mn10 Mn 0.37369 0.20880 0.87474 1.00000
  Mn11 Mn 0.12495 0.95867 0.12514 1.00000
  Mn12 Mn 0.12592 0.29131 0.12484 1.00000
  Mn13 Mn 0.12176 0.95593 0.62404 1.00000
  Cr1 Cr 0.87137 0.70458 0.37468 1.00000
  Cr2 Cr 0.37769 0.54569 0.87552 1.00000
  Cr3 Cr 0.13352 0.28908 0.62498 1.00000
  O1 O 0.96411 0.10687 0.06894 1.00000
  O2 O 0.92843 0.78561 0.06912 1.00000
  O3 O 0.92726 0.42778 0.06797 1.00000
  O4 O 0.96237 0.10209 0.56814 1.00000
  O5 O 0.82277 0.96453 0.18101 1.00000
  O6 O 0.82317 0.32204 0.18190 1.00000
  O7 O 0.92798 0.78511 0.56920 1.00000
  O8 O 0.92679 0.42656 0.56813 1.00000
  O9 O 0.78641 0.64280 0.18110 1.00000
  O10 O 0.71587 0.85700 0.31909 1.00000
  O11 O 0.82243 0.96475 0.68054 1.00000
  O12 O 0.82404 0.32294 0.68186 1.00000
  O13 O 0.67664 0.53744 0.31937 1.00000
  O14 O 0.67657 0.17831 0.31812 1.00000
  O15 O 0.78958 0.64453 0.68104 1.00000
  O16 O 0.71418 0.85631 0.81944 1.00000
  O17 O 0.46437 0.60715 0.06892 1.00000
  O18 O 0.56349 0.71141 0.43127 1.00000
  O19 O 0.57137 0.07212 0.43192 1.00000
  O20 O 0.68636 0.53834 0.81892 1.00000
  O21 O 0.67709 0.17784 0.81787 1.00000
  O22 O 0.42764 0.92794 0.06809 1.00000
  O23 O 0.42804 0.28544 0.06897 1.00000
  O24 O 0.53430 0.39361 0.43064 1.00000
  O25 O 0.46348 0.60754 0.56933 1.00000
  O26 O 0.57254 0.71250 0.93080 1.00000
  O27 O 0.57217 0.07168 0.93178 1.00000
  O28 O 0.32350 0.82217 0.18201 1.00000
  O29 O 0.32241 0.46435 0.18087 1.00000
  O30 O 0.42559 0.92843 0.56820 1.00000
  O31 O 0.42553 0.28825 0.56932 1.00000
  O32 O 0.53315 0.39276 0.93087 1.00000
  O33 O 0.28666 0.14310 0.18104 1.00000
  O34 O 0.21275 0.35762 0.31938 1.00000
  O35 O 0.32241 0.82294 0.68163 1.00000
  O36 O 0.32899 0.46703 0.68206 1.00000
  O37 O 0.18257 0.67457 0.31721 1.00000
  O38 O 0.17718 0.03561 0.31923 1.00000
  O39 O 0.27991 0.14223 0.68047 1.00000
  O40 O 0.21523 0.35710 0.81895 1.00000
  O41 O 0.07157 0.57482 0.43167 1.00000
  O42 O 0.07050 0.21510 0.43105 1.00000
  O43 O 0.17776 0.67533 0.81857 1.00000
  O44 O 0.17801 0.03488 0.81883 1.00000
  O45 O 0.03424 0.89285 0.43087 1.00000
  O46 O 0.06647 0.57551 0.93291 1.00000
  O47 O 0.07160 0.21437 0.93068 1.00000
  O48 O 0.03599 0.89243 0.93059 1.00000
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