Basic Information
Formula
LiMn2O4
MP-ID
mp-641353
Elements
3
Sites
126
Density
4.0471
g/cm³
Volume
1,335.40
ų
Cell a
8.6613
Å
Cell b
13.1244
Å
Cell c
13.1725
Å
α Angle
83.80
°
β Angle
70.82
°
γ Angle
70.77
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.29 | 4.8510 | 99.5 | (1,-1,-1) |
| 18.29 | 4.8507 | 99.5 | (1,-1,2) |
| 18.29 | 4.8495 | 100.0 | (1,2,-1) |
| 18.30 | 4.8478 | 99.1 | (1,2,2) |
| 34.63 | 2.5899 | 17.3 | (3,0,0) |
| 34.64 | 2.5896 | 17.2 | (3,0,3) |
| 34.65 | 2.5891 | 17.0 | (3,3,0) |
| 34.65 | 2.5885 | 17.2 | (3,3,3) |
| 35.78 | 2.5096 | 14.9 | (1,2,-4) |
| 35.78 | 2.5096 | 15.0 | (1,-1,-4) |
| 35.78 | 2.5095 | 15.0 | (1,-1,5) |
| 35.79 | 2.5089 | 14.8 | (1,2,5) |
| 35.88 | 2.5027 | 14.6 | (1,-4,2) |
| 35.88 | 2.5025 | 14.6 | (1,-4,-1) |
| 35.89 | 2.5019 | 14.5 | (1,5,-1) |
| 35.90 | 2.5015 | 14.7 | (1,5,2) |
| 37.06 | 2.4255 | 10.3 | (2,-2,-2) |
| 37.07 | 2.4254 | 10.3 | (2,-2,4) |
| 37.08 | 2.4248 | 10.3 | (2,4,-2) |
| 37.09 | 2.4239 | 10.3 | (2,4,4) |
| 41.71 | 2.1653 | 81.1 | (4,2,2) |
| 43.65 | 2.0736 | 70.0 | (0,0,6) |
| 43.83 | 2.0654 | 69.7 | (0,6,0) |
| 46.79 | 1.9414 | 3.4 | (3,0,-3) |
Energy Properties
Formation Energy/atom
-2.04403
eV/atom
Energy/atom
-7.76186
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-6.8927
eV/atom
Volume/atom
10.60
ų
c/a Ratio
1.5208
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
126.0175
μB
Mag. Ordering
FM
Mag. Sites
36
Magnetization/Volume
0.094370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.546
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641353
Reference Citation
The crystal structure and related material properties of LiMn2O4 were obtained from the Materials Project database (MP-ID: mp-641353, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66131541
_cell_length_b 13.12435198
_cell_length_c 13.17250947
_cell_angle_alpha 83.80148183
_cell_angle_beta 70.82430690
_cell_angle_gamma 70.77224990
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O4
_chemical_formula_sum 'Li18 Mn36 O72'
_cell_volume 1335.39967433
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.79013891 0.74986736 0.42017533 1.0
Li Li1 1 0.46011162 0.74967083 0.08056127 1.0
Li Li2 1 0.20649166 0.91723775 0.91355024 1.0
Li Li3 1 0.79502474 0.08222744 0.08627149 1.0
Li Li4 1 0.87780053 0.91706508 0.58633493 1.0
Li Li5 1 0.20673371 0.58743116 0.24996752 1.0
Li Li6 1 0.45671559 0.08700137 0.75013862 1.0
Li Li7 1 0.87541045 0.24992711 0.25055229 1.0
Li Li8 1 0.54080374 0.24998039 0.91923275 1.0
Li Li9 1 0.79442296 0.41224575 0.75036533 1.0
Li Li10 1 0.54476629 0.91226511 0.24982828 1.0
Li Li11 1 0.11923397 0.41686796 0.08651311 1.0
Li Li12 1 0.46403981 0.41658328 0.41421535 1.0
Li Li13 1 0.21021522 0.24951158 0.58039773 1.0
Li Li14 1 0.88227419 0.58247197 0.91324044 1.0
Li Li15 1 0.53696513 0.58285855 0.58621779 1.0
Li Li16 1 0.12527107 0.74952157 0.74971145 1.0
Li Li17 1 0.12312066 0.08236582 0.41434964 1.0
Mn Mn18 1 0.83226535 0.33334628 0.49537258 1.0
Mn Mn19 1 0.99670335 0.16828303 0.83529410 1.0
Mn Mn20 1 0.16505004 0.83128200 0.33524423 1.0
Mn Mn21 1 0.67048980 0.50286661 0.16522474 1.0
Mn Mn22 1 0.16035826 0.16643246 0.00543687 1.0
Mn Mn23 1 0.16581929 0.99665525 0.16523233 1.0
Mn Mn24 1 0.50089818 0.66859411 0.33545058 1.0
Mn Mn25 1 0.16884459 0.66647322 0.50546437 1.0
Mn Mn26 1 0.50579640 0.16592255 0.33058737 1.0
Mn Mn27 1 0.16961594 0.33085677 0.83467148 1.0
Mn Mn28 1 0.00442677 0.83105364 0.16482512 1.0
Mn Mn29 1 0.84178560 0.83281247 0.99399806 1.0
Mn Mn30 1 0.67374570 0.16598266 0.49531360 1.0
Mn Mn31 1 0.33116017 0.49674660 0.83449755 1.0
Mn Mn32 1 0.50333890 0.33301321 0.16964498 1.0
Mn Mn33 1 0.83596156 0.33323372 0.00573113 1.0
Mn Mn34 1 0.32653691 0.83313828 0.50554354 1.0
Mn Mn35 1 0.00024475 0.50005030 0.49991278 1.0
Mn Mn36 1 0.82711641 0.50300042 0.33589178 1.0
Mn Mn37 1 0.83647143 0.66659684 0.66950578 1.0
Mn Mn38 1 0.32859799 0.16615854 0.16965612 1.0
Mn Mn39 1 0.16442929 0.33286115 0.33056931 1.0
Mn Mn40 1 0.49531157 0.83341151 0.66948874 1.0
Mn Mn41 1 0.50050711 0.50009434 0.00019766 1.0
Mn Mn42 1 0.67279291 0.83308345 0.83037159 1.0
Mn Mn43 1 0.50074444 0.99963878 0.00009769 1.0
Mn Mn44 1 0.50043120 0.99952370 0.49994653 1.0
Mn Mn45 1 0.49796764 0.66660256 0.83063022 1.0
Mn Mn46 1 0.17320358 0.49636839 0.66461566 1.0
Mn Mn47 1 0.16300844 0.00271246 0.66517646 1.0
Mn Mn48 1 0.83149300 0.66842322 0.16480249 1.0
Mn Mn49 1 0.16519944 0.66646634 0.99386591 1.0
Mn Mn50 1 0.83799782 0.99659700 0.33544526 1.0
Mn Mn51 1 0.83581933 0.16834910 0.66527562 1.0
Mn Mn52 1 0.50043961 0.33117519 0.66500055 1.0
Mn Mn53 1 0.83504052 0.00292094 0.83454251 1.0
O O54 1 0.56659460 0.17180584 0.17619021 1.0
O O55 1 0.39292085 0.00321634 0.15780949 1.0
O O56 1 0.76880244 0.82254844 0.14949287 1.0
O O57 1 0.23705268 0.84275017 0.17155347 1.0
O O58 1 0.24606187 0.51070560 0.98864037 1.0
O O59 1 0.06868905 0.82338180 0.99867997 1.0
O O60 1 0.76328909 0.15690057 0.82750334 1.0
O O61 1 0.75439217 0.01056030 0.48942579 1.0
O O62 1 0.76027834 0.32300227 0.65093638 1.0
O O63 1 0.61259361 0.83975834 0.98764531 1.0
O O64 1 0.41852347 0.32598822 0.32353290 1.0
O O65 1 0.88851290 0.51161430 0.17769795 1.0
O O66 1 0.60539674 0.00272570 0.34191254 1.0
O O67 1 0.92437935 0.01110663 0.67674932 1.0
O O68 1 0.76620454 0.98870081 0.98862555 1.0
O O69 1 0.93296041 0.17603799 0.00047038 1.0
O O70 1 0.58366588 0.67341673 0.67646680 1.0
O O71 1 0.05280517 0.49728706 0.34237910 1.0
O O72 1 0.94677984 0.50300271 0.65777837 1.0
O O73 1 0.23502012 0.01076132 0.01126226 1.0
O O74 1 0.06820033 0.32319114 0.00050363 1.0
O O75 1 0.90607679 0.34684793 0.34121923 1.0
O O76 1 0.75338930 0.15273485 0.34086316 1.0
O O77 1 0.45076647 0.49720848 0.15788236 1.0
O O78 1 0.75709044 0.48871785 0.48990628 1.0
O O79 1 0.38905717 0.15943146 0.01224479 1.0
O O80 1 0.59029087 0.17645764 0.65076572 1.0
O O81 1 0.74162522 0.82687451 0.67659994 1.0
O O82 1 0.93531285 0.98815937 0.17720016 1.0
O O83 1 0.55055151 0.50310642 0.84241664 1.0
O O84 1 0.24263069 0.67682028 0.34957600 1.0
O O85 1 0.54842695 0.84004055 0.51226448 1.0
O O86 1 0.40970568 0.34249291 0.82726863 1.0
O O87 1 0.59424971 0.65706628 0.17095917 1.0
O O88 1 0.39070139 0.67633153 0.50092094 1.0
O O89 1 0.60028577 0.34014913 0.01247761 1.0
O O90 1 0.40059725 0.65989288 0.98779397 1.0
O O91 1 0.09309602 0.65274421 0.65965496 1.0
O O92 1 0.75556346 0.48881701 0.01124876 1.0
O O93 1 0.24746360 0.84653911 0.65986467 1.0
O O94 1 0.06516176 0.01108867 0.82324055 1.0
O O95 1 0.23344135 0.17651466 0.85007057 1.0
O O96 1 0.09569884 0.15304495 0.16018766 1.0
O O97 1 0.45249801 0.15896946 0.48778990 1.0
O O98 1 0.93451531 0.67640228 0.99766465 1.0
O O99 1 0.25429874 0.65280015 0.83965668 1.0
O O100 1 0.93980459 0.65991304 0.51238479 1.0
O O101 1 0.92056401 0.84257077 0.32930105 1.0
O O102 1 0.10919860 0.82351241 0.50027137 1.0
O O103 1 0.60035801 0.51143764 0.32345405 1.0
O O104 1 0.41001666 0.82279239 0.34983483 1.0
O O105 1 0.08092152 0.67673054 0.14996685 1.0
O O106 1 0.11274916 0.48776132 0.82255106 1.0
O O107 1 0.74903757 0.65688633 0.33080672 1.0
O O108 1 0.24335146 0.51086831 0.51052496 1.0
O O109 1 0.91870611 0.32271159 0.85007837 1.0
O O110 1 0.06108801 0.34006157 0.48771798 1.0
O O111 1 0.74544435 0.67354033 0.82340781 1.0
O O112 1 0.60890193 0.32332778 0.50130424 1.0
O O113 1 0.24634482 0.98880358 0.51111557 1.0
O O114 1 0.07676193 0.98834422 0.32335435 1.0
O O115 1 0.90524974 0.84655805 0.83941516 1.0
O O116 1 0.89148007 0.17590971 0.50143993 1.0
O O117 1 0.26020812 0.17185919 0.32354937 1.0
O O118 1 0.43489608 0.82736389 0.82390819 1.0
O O119 1 0.74773619 0.34687533 0.16009025 1.0
O O120 1 0.39994174 0.48846855 0.67647891 1.0
O O121 1 0.25546332 0.32566324 0.17673067 1.0
O O122 1 0.39629535 0.99609365 0.65809387 1.0
O O123 1 0.08127135 0.15658731 0.67196719 1.0
O O124 1 0.24920423 0.34269383 0.67051494 1.0
O O125 1 0.60797794 0.99610846 0.84219519 1.0
