Li24MnCr11O36
Alexandria ALEXAlex-ID: agm005265451 · Space group: C2 (#5)
Basic Information
Formula
Li24MnCr11O36
Alex-ID
agm005265451
Elements
4
Sites
72
Space group
C2 (#5)
Crystal system
monoclinic
Volume
634.61
ų
Cell a
8.7579
Å
Cell b
8.7579
Å
Cell c
10.2450
Å
α angle
72.56
°
β angle
72.56
°
γ angle
59.36
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li24MnCr11O36
Li
24.00 · 33.3%
Mn
1.00 · 1.4%
Cr
11.00 · 15.3%
O
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0803
eV/atom
Formation energy
-2.2234
eV/atom
Corrected total energy
-499.5421
eV
Raw total energy
-450.4358
eV
Electronic Structure
Indirect band gap
0.9495
eV
Direct band gap
0.9495
eV
DOS at Fermi level
-0.0906
Total magnetisation
25.0000
μB
Additional Information
Prototype ID
AB11C24D36_4_spg5
Decomposition
Li3CrO4 LiCrO2 Li24Mn11CrO36
Computed at
2023-03-23 02:56:42.203340
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: agm005265451).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005265451
data_agm005265451
_cell_length_a 8.75789
_cell_length_b 8.75789
_cell_length_c 10.24502
_cell_angle_alpha 72.56237
_cell_angle_beta 72.56237
_cell_angle_gamma 59.36172
_cell_volume 634.61206
_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 0.00542 0.65703 0.24910 1.00000
Li2 Li 0.16604 0.50043 0.50057 1.00000
Li3 Li 0.01010 0.65763 0.75149 1.00000
Li4 Li 0.32906 0.33642 0.75013 1.00000
Li5 Li 0.99679 0.33761 0.74869 1.00000
Li6 Li 0.16489 0.50128 0.99842 1.00000
Li7 Li 0.32360 0.34303 0.24987 1.00000
Li8 Li 0.00085 0.33478 0.24951 1.00000
Li9 Li 0.66522 0.99915 0.75049 1.00000
Li10 Li 0.66239 0.00321 0.25131 1.00000
Li11 Li 0.34237 0.98990 0.24851 1.00000
Li12 Li 0.49957 0.83396 0.49943 1.00000
Li13 Li 0.34297 0.99458 0.75090 1.00000
Li14 Li 0.65697 0.67640 0.75013 1.00000
Li15 Li 0.33276 0.66501 0.75111 1.00000
Li16 Li 0.49872 0.83511 0.00158 1.00000
Li17 Li 0.66358 0.67094 0.24987 1.00000
Li18 Li 0.33499 0.66724 0.24889 1.00000
Li19 Li 0.67693 0.32804 0.25339 1.00000
Li20 Li 0.83166 0.16834 0.50000 1.00000
Li21 Li 0.67196 0.32307 0.74661 1.00000
Li22 Li 0.99537 0.00664 0.74943 1.00000
Li23 Li 0.83088 0.16912 0.00000 1.00000
Li24 Li 0.99336 0.00463 0.25057 1.00000
Mn1 Mn 0.50044 0.49956 0.50000 1.00000
Cr1 Cr 0.49810 0.17161 0.50099 1.00000
Cr2 Cr 0.17288 0.16258 0.49906 1.00000
Cr3 Cr 0.48816 0.17022 0.00159 1.00000
Cr4 Cr 0.15809 0.16516 0.99880 1.00000
Cr5 Cr 0.83742 0.82712 0.50094 1.00000
Cr6 Cr 0.16069 0.83931 0.50000 1.00000
Cr7 Cr 0.83484 0.84191 0.00120 1.00000
Cr8 Cr 0.17244 0.82756 0.00000 1.00000
Cr9 Cr 0.82839 0.50190 0.49901 1.00000
Cr10 Cr 0.82978 0.51184 0.99841 1.00000
Cr11 Cr 0.50822 0.49178 0.00000 1.00000
O1 O 0.07326 0.40643 0.38592 1.00000
O2 O 0.57251 0.26168 0.61324 1.00000
O3 O 0.06742 0.41020 0.88397 1.00000
O4 O 0.26674 0.23474 0.61250 1.00000
O5 O 0.56699 0.26462 0.11357 1.00000
O6 O 0.25769 0.23485 0.11113 1.00000
O7 O 0.40203 0.10002 0.38644 1.00000
O8 O 0.73865 0.07189 0.38679 1.00000
O9 O 0.10028 0.06696 0.38588 1.00000
O10 O 0.40108 0.09604 0.88936 1.00000
O11 O 0.59357 0.92674 0.61408 1.00000
O12 O 0.23520 0.93322 0.61247 1.00000
O13 O 0.74027 0.07010 0.88593 1.00000
O14 O 0.09633 0.07578 0.88808 1.00000
O15 O 0.93304 0.89972 0.61412 1.00000
O16 O 0.58980 0.93258 0.11603 1.00000
O17 O 0.23770 0.91785 0.11244 1.00000
O18 O 0.92422 0.90367 0.11192 1.00000
O19 O 0.06678 0.76480 0.38753 1.00000
O20 O 0.76526 0.73326 0.38750 1.00000
O21 O 0.40677 0.73869 0.38680 1.00000
O22 O 0.08215 0.76230 0.88756 1.00000
O23 O 0.89998 0.59797 0.61356 1.00000
O24 O 0.26131 0.59323 0.61320 1.00000
O25 O 0.76515 0.74231 0.88887 1.00000
O26 O 0.40949 0.73785 0.88545 1.00000
O27 O 0.59443 0.56844 0.61052 1.00000
O28 O 0.90396 0.59892 0.11064 1.00000
O29 O 0.26215 0.59051 0.11455 1.00000
O30 O 0.60154 0.56493 0.11318 1.00000
O31 O 0.73832 0.42749 0.38676 1.00000
O32 O 0.43156 0.40557 0.38948 1.00000
O33 O 0.73538 0.43301 0.88643 1.00000
O34 O 0.92811 0.26135 0.61321 1.00000
O35 O 0.43507 0.39846 0.88682 1.00000
O36 O 0.92990 0.25973 0.11407 1.00000
