Li9V12Fe7O48

High-Entropy Materials HEA

MP-ID: mp-850893 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li9V12Fe7O48

MP-ID

mp-850893

Elements

Sites

Density

3.3340

g/cm³

Volume

912.78

Å³

Cell a

5.1246

Cell b

10.2129

Cell c

17.4412

α Angle

89.75

β Angle

89.57

γ Angle

89.81

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
5.07	17.4406	15.4	(0,0,1)
8.66	10.2128	6.0	(0,1,0)
10.02	8.8300	35.3	(0,1,1)
10.06	8.7961	5.6	(0,1,-1)
10.14	8.7203	41.9	(0,0,2)
13.32	6.6462	1.1	(0,1,2)
13.38	6.6173	6.6	(0,1,-2)
15.24	5.8135	1.8	(0,0,3)
17.30	5.1244	6.6	(1,0,0)
17.37	5.1064	32.7	(0,2,0)
17.52	5.0619	2.0	(0,1,3)
18.01	4.9265	2.4	(1,0,1)
18.08	4.9067	2.9	(1,0,-1)
18.08	4.9065	7.5	(0,2,1)
18.12	4.8948	9.0	(0,2,-1)
19.35	4.5862	11.8	(1,1,0)
19.41	4.5742	11.0	(1,-1,0)
19.98	4.4449	11.8	(1,1,1)
20.03	4.4325	1.2	(1,0,2)
20.05	4.4296	14.4	(1,-1,1)
20.11	4.4150	2.2	(0,2,2)
20.16	4.4037	19.0	(1,0,-2)
20.19	4.3980	4.2	(0,2,-2)
20.37	4.3601	9.7	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.09138

eV/atom

Energy/atom

-7.65690

eV/atom

Energy above Hull

0.0672

eV/atom

Uncorrected Energy

-6.7468

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

3.4034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

33.0020

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0540

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7628

J/mol·K

Ω Parameter

5.1725

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9729

smaller = more stable mixing

VEC

4.171

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.016

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7603

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedwrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850893

Reference Citation

The crystal structure and related material properties of Li9V12Fe7O48 were obtained from the Materials Project database (MP-ID: mp-850893, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li9V12Fe7O48
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12459100
_cell_length_b   10.21292860
_cell_length_c   17.44121847
_cell_angle_alpha   89.74566546
_cell_angle_beta   89.57159543
_cell_angle_gamma   89.81094414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9V12Fe7O48
_chemical_formula_sum   'Li9 V12 Fe7 O48'
_cell_volume   912.78310167
_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  0.75765700  0.58116400  0.96982900  1.0
  Li  Li1  1  0.73374700  0.25189700  0.30208200  1.0
  Li  Li2  1  0.75152500  0.74678200  0.79879300  1.0
  Li  Li3  1  0.74725300  0.41515900  0.47063900  1.0
  Li  Li4  1  0.59936100  0.25137000  0.75204300  1.0
  Li  Li5  1  0.40275700  0.75106900  0.24798400  1.0
  Li  Li6  1  0.25312600  0.91435600  0.52950300  1.0
  Li  Li7  1  0.24303100  0.25225200  0.20221800  1.0
  Li  Li8  1  0.25952700  0.75065100  0.69890300  1.0
  V  V9  1  0.78658800  0.25332100  0.94347500  1.0
  V  V10  1  0.78546900  0.97474500  0.65623500  1.0
  V  V11  1  0.78988300  0.52711700  0.65101800  1.0
  V  V12  1  0.72052200  0.47309100  0.15246600  1.0
  V  V13  1  0.71787500  0.02952300  0.15636500  1.0
  V  V14  1  0.72299500  0.74688200  0.44310000  1.0
  V  V15  1  0.27750400  0.24573900  0.55574600  1.0
  V  V16  1  0.28412200  0.97142100  0.84633200  1.0
  V  V17  1  0.27511500  0.52425000  0.84426600  1.0
  V  V18  1  0.21297500  0.47427500  0.34408100  1.0
  V  V19  1  0.20850300  0.02635200  0.34847400  1.0
  V  V20  1  0.21800400  0.75265300  0.05793800  1.0
  Fe  Fe21  1  0.90427200  0.75093200  0.25160200  1.0
  Fe  Fe22  1  0.75675800  0.92426100  0.97280500  1.0
  Fe  Fe23  1  0.73568500  0.06783700  0.47561000  1.0
  Fe  Fe24  1  0.26464800  0.56801000  0.52383400  1.0
  Fe  Fe25  1  0.24892900  0.43247100  0.02625100  1.0
  Fe  Fe26  1  0.25344100  0.07856400  0.02976800  1.0
  Fe  Fe27  1  0.09866200  0.25002500  0.74672500  1.0
  O  O28  1  0.94504700  0.76063700  0.99603900  1.0
  O  O29  1  0.94389400  0.38729700  0.36983600  1.0
  O  O30  1  0.91830100  0.11138700  0.37996400  1.0
  O  O31  1  0.89625600  0.36888300  0.20984300  1.0
  O  O32  1  0.89468000  0.12817900  0.21332700  1.0
  O  O33  1  0.89773300  0.88981700  0.46638000  1.0
  O  O34  1  0.93643100  0.62140900  0.46412200  1.0
  O  O35  1  0.92293200  0.99909500  0.07348700  1.0
  O  O36  1  0.92577200  0.50423900  0.07427900  1.0
  O  O37  1  0.85846000  0.25196100  0.84779500  1.0
  O  O38  1  0.85741200  0.38623300  0.70467300  1.0
  O  O39  1  0.85552900  0.11639900  0.70827600  1.0
  O  O40  1  0.66527500  0.88362200  0.20483800  1.0
  O  O41  1  0.66969700  0.61823000  0.20379900  1.0
  O  O42  1  0.66774500  0.74738400  0.34450000  1.0
  O  O43  1  0.58789200  0.01013700  0.57334200  1.0
  O  O44  1  0.58563400  0.49054000  0.57385800  1.0
  O  O45  1  0.58884900  0.11379500  0.96699500  1.0
  O  O46  1  0.57901900  0.37913900  0.96608600  1.0
  O  O47  1  0.58876800  0.87300300  0.71224900  1.0
  O  O48  1  0.61239800  0.63325600  0.70660200  1.0
  O  O49  1  0.57145300  0.88921600  0.87661400  1.0
  O  O50  1  0.55198600  0.60651000  0.86874900  1.0
  O  O51  1  0.55757100  0.23560700  0.49350200  1.0
  O  O52  1  0.44266600  0.73565400  0.50490500  1.0
  O  O53  1  0.42973400  0.39151400  0.12280700  1.0
  O  O54  1  0.42971400  0.11326100  0.12654400  1.0
  O  O55  1  0.40569300  0.37218200  0.28725000  1.0
  O  O56  1  0.38414100  0.13106000  0.29178300  1.0
  O  O57  1  0.42469000  0.89071900  0.03583200  1.0
  O  O58  1  0.40360400  0.61644600  0.03534300  1.0
  O  O59  1  0.41475500  0.99020100  0.42562500  1.0
  O  O60  1  0.41188600  0.50922100  0.42587300  1.0
  O  O61  1  0.33421000  0.24608400  0.65395800  1.0
  O  O62  1  0.33466700  0.38218400  0.79128200  1.0
  O  O63  1  0.33369400  0.11616000  0.79617300  1.0
  O  O64  1  0.14245300  0.88463600  0.29593900  1.0
  O  O65  1  0.14447400  0.61643600  0.29115700  1.0
  O  O66  1  0.14096500  0.75431600  0.15409000  1.0
  O  O67  1  0.09066100  0.48538600  0.92734400  1.0
  O  O68  1  0.08525600  0.00974500  0.92989300  1.0
  O  O69  1  0.10274100  0.38961100  0.53288300  1.0
  O  O70  1  0.06361500  0.12093500  0.53506700  1.0
  O  O71  1  0.09573200  0.87043700  0.79372200  1.0
  O  O72  1  0.08936800  0.63272500  0.78799300  1.0
  O  O73  1  0.05359900  0.88700400  0.63019200  1.0
  O  O74  1  0.08058000  0.61094000  0.61951100  1.0
  O  O75  1  0.07243400  0.25100100  0.00758500  1.0

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