Li5Nb2Fe5O12

High-Entropy Materials HEA

MP-ID: mp-772705 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Nb2Fe5O12

MP-ID

mp-772705

Elements

Sites

Density

4.7449

g/cm³

Volume

242.08

Å³

Cell a

5.2096

Cell b

5.3122

Cell c

10.2516

α Angle

84.06

β Angle

77.77

γ Angle

60.82

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
8.83	10.0190	16.4	(0,0,1)
17.71	5.0095	100.0	(0,0,2)
19.14	4.6380	69.4	(0,1,0)
19.87	4.4693	4.0	(1,0,0)
19.92	4.4573	5.8	(1,1,0)
20.25	4.3859	2.4	(1,1,1)
21.11	4.2093	2.5	(0,1,1)
21.11	4.2086	2.1	(0,1,-1)
23.25	3.8257	42.1	(1,0,-1)
23.30	3.8179	39.9	(1,1,-1)
24.10	3.6933	2.2	(1,0,2)
24.14	3.6870	2.8	(1,1,2)
26.18	3.4037	2.5	(0,1,2)
26.19	3.4030	2.7	(0,1,-2)
26.69	3.3397	1.9	(0,0,3)
29.14	3.0641	1.6	(1,0,-2)
29.18	3.0600	1.8	(1,1,-2)
30.29	2.9511	17.9	(1,0,3)
30.32	2.9480	19.1	(1,1,3)
34.07	2.6312	14.9	(1,-1,1)
34.17	2.6241	14.3	(1,2,1)
35.26	2.5457	18.2	(2,1,0)
35.85	2.5048	26.8	(0,0,4)
36.03	2.4927	26.5	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.13793

eV/atom

Energy/atom

-7.61597

eV/atom

Energy above Hull

0.0784

eV/atom

Uncorrected Energy

-6.8025

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

1.9678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0011

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.078490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

79.8385

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0394

smaller = more stable mixing

VEC

4.292

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzijh aaadxbjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772705

Reference Citation

The crystal structure and related material properties of Li5Nb2Fe5O12 were obtained from the Materials Project database (MP-ID: mp-772705, 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_Li5Nb2Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20963600
_cell_length_b   5.31216983
_cell_length_c   10.25164421
_cell_angle_alpha   84.06175386
_cell_angle_beta   77.77129158
_cell_angle_gamma   60.81958677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Nb2Fe5O12
_chemical_formula_sum   'Li5 Nb2 Fe5 O12'
_cell_volume   242.08258980
_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  0.67933400  0.15261700  0.50327300  1.0
  Li  Li1  1  0.82663900  0.85351900  0.99372200  1.0
  Li  Li2  1  0.16502800  0.15298300  0.99792300  1.0
  Li  Li3  1  0.32766400  0.85138500  0.50747200  1.0
  Li  Li4  1  0.91949900  0.16136100  0.74944300  1.0
  Nb  Nb5  1  0.23979300  0.50539600  0.74950200  1.0
  Nb  Nb6  1  0.73496000  0.51971000  0.24898700  1.0
  Fe  Fe7  1  0.07993000  0.82355500  0.24983800  1.0
  Fe  Fe8  1  0.50432700  0.48902600  0.99404000  1.0
  Fe  Fe9  1  0.00183800  0.49819300  0.50234000  1.0
  Fe  Fe10  1  0.43032900  0.15468900  0.25128100  1.0
  Fe  Fe11  1  0.58424700  0.83776800  0.75171200  1.0
  O  O12  1  0.20414600  0.80934300  0.86753500  1.0
  O  O13  1  0.98503200  0.81508000  0.63070500  1.0
  O  O14  1  0.37362100  0.50243300  0.37689500  1.0
  O  O15  1  0.12806600  0.50442700  0.12617000  1.0
  O  O16  1  0.51991700  0.17937900  0.86279400  1.0
  O  O17  1  0.29328600  0.19142000  0.63366100  1.0
  O  O18  1  0.70126000  0.81910500  0.38074700  1.0
  O  O19  1  0.48870400  0.80899400  0.12351600  1.0
  O  O20  1  0.88578800  0.49629200  0.87122700  1.0
  O  O21  1  0.61345700  0.51059000  0.63565600  1.0
  O  O22  1  0.02379200  0.18550500  0.36170800  1.0
  O  O23  1  0.78934500  0.17722400  0.12985300  1.0

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