Li3MnNb4O12

High-Entropy Materials HEA

MP-ID: mp-780417 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3MnNb4O12

MP-ID

mp-780417

Elements

Sites

Density

4.6498

g/cm³

Volume

228.34

Å³

Cell a

5.6247

Cell b

11.2486

Cell c

9.9273

α Angle

28.01

β Angle

50.72

γ Angle

55.96

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.52	7.6838	6.4	(0,1,1)
15.81	5.6039	5.1	(1,1,1)
16.78	5.2832	4.8	(0,1,0)
18.78	4.7246	3.1	(1,2,2)
20.39	4.3554	3.1	(0,0,1)
20.40	4.3535	2.9	(1,0,0)
20.41	4.3515	3.4	(0,2,1)
23.11	3.8485	99.0	(1,2,1)
23.15	3.8419	99.3	(0,2,2)
23.16	3.8399	100.0	(1,0,1)
25.31	3.5196	1.4	(1,1,2)
26.50	3.3635	4.8	(1,1,0)
26.56	3.3561	3.4	(1,-1,0)
26.99	3.3036	1.6	(1,3,3)
28.72	3.1086	1.4	(0,1,2)
28.74	3.1058	1.1	(0,3,2)
29.29	3.0492	1.2	(1,-1,-1)
31.94	2.8020	56.4	(2,2,2)
31.94	2.8017	57.4	(1,4,3)
31.96	2.8004	56.6	(1,2,3)
33.08	2.7082	1.7	(2,3,3)
33.92	2.6432	38.1	(1,0,-1)
33.94	2.6416	38.7	(0,2,0)
33.98	2.6387	38.0	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-2.79762

eV/atom

Energy/atom

-8.53110

eV/atom

Energy above Hull

0.0324

eV/atom

Uncorrected Energy

-8.0355

eV/atom

Volume/atom

11.42

Å³

c/a Ratio

1.7650

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1176

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

2.8501

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0354

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmoy aaaecudq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780417

Reference Citation

The crystal structure and related material properties of Li3MnNb4O12 were obtained from the Materials Project database (MP-ID: mp-780417, 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_Li3MnNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62465695
_cell_length_b   11.24856548
_cell_length_c   9.92734344
_cell_angle_alpha   28.01369928
_cell_angle_beta   50.71502610
_cell_angle_gamma   55.95681905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MnNb4O12
_chemical_formula_sum   'Li3 Mn1 Nb4 O12'
_cell_volume   228.33586081
_cell_formula_units_Z   1
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  0.27815800  0.50043600  0.28385900  1.0
  Li  Li1  1  0.78485700  0.00005900  0.78514400  1.0
  Li  Li2  1  0.78191100  0.50078700  0.78010500  1.0
  Mn  Mn3  1  0.28351600  0.99756500  0.28221400  1.0
  Nb  Nb4  1  0.01483700  0.00612700  0.98690400  1.0
  Nb  Nb5  1  0.98113700  0.49800000  0.00488500  1.0
  Nb  Nb6  1  0.48640700  0.99972900  0.50074200  1.0
  Nb  Nb7  1  0.51077900  0.50222800  0.48914700  1.0
  O  O8  1  0.35514500  0.30223500  0.12004000  1.0
  O  O9  1  0.22618200  0.12341600  0.61646800  1.0
  O  O10  1  0.11522400  0.31874600  0.72441900  1.0
  O  O11  1  0.85956200  0.19529500  0.22533900  1.0
  O  O12  1  0.36220000  0.80391600  0.11785000  1.0
  O  O13  1  0.72384400  0.37577700  0.36473100  1.0
  O  O14  1  0.22658700  0.61756200  0.61957500  1.0
  O  O15  1  0.61625400  0.17946300  0.86080300  1.0
  O  O16  1  0.11800100  0.81484900  0.72822500  1.0
  O  O17  1  0.85882700  0.69591400  0.22641700  1.0
  O  O18  1  0.72758900  0.88222800  0.35438000  1.0
  O  O19  1  0.61858000  0.68566800  0.85835300  1.0

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