Li11V12(CuO4)12

High-Entropy Materials HEA

MP-ID: mp-774644 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li11V12(CuO4)12

MP-ID

mp-774644

Elements

Sites

Density

4.1168

g/cm³

Volume

894.72

Å³

Cell a

10.2234

Cell b

10.2234

Cell c

10.6576

α Angle

77.32

β Angle

77.32

γ Angle

117.54

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.15	4.8866	49.5	(2,-1,1)
18.38	4.8274	17.1	(0,0,2)
18.48	4.8016	19.6	(1,1,0)
19.80	4.4835	100.0	(1,1,2)
29.55	3.0229	36.7	(2,-1,3)
29.68	3.0102	37.4	(3,0,1)
30.68	2.9140	1.2	(3,-3,0)
31.35	2.8534	81.7	(1,1,-2)
33.70	2.6596	19.1	(3,0,3)
33.77	2.6543	67.0	(1,1,4)
33.94	2.6414	66.3	(2,2,2)
36.00	2.4947	81.2	(3,-3,2)
36.05	2.4912	79.0	(4,-2,0)
36.41	2.4675	13.0	(2,-1,-3)
36.52	2.4606	13.4	(3,0,-1)
37.25	2.4137	1.2	(0,0,4)
37.46	2.4008	1.0	(2,2,0)
40.23	2.2418	21.2	(2,2,4)
44.44	2.0387	32.8	(4,-2,-2)
46.27	1.9623	10.8	(4,-2,4)
46.40	1.9571	10.2	(5,-1,2)
46.56	1.9507	4.4	(2,-1,5)
46.82	1.9404	4.3	(4,1,1)
47.91	1.8986	1.4	(5,-4,1)

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Energy Properties

Formation Energy/atom

-1.93642

eV/atom

Energy/atom

-6.95688

eV/atom

Energy above Hull

0.0453

eV/atom

Uncorrected Energy

-6.3138

eV/atom

Volume/atom

10.78

Å³

c/a Ratio

1.0425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.578

Element Family

Metalloid-Nonmetal

Solute Fraction

0.422

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1438

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5092

J/mol·K

Ω Parameter

5.1587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.925%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9807

smaller = more stable mixing

VEC

4.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8250

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774644

Reference Citation

The crystal structure and related material properties of Li11V12(CuO4)12 were obtained from the Materials Project database (MP-ID: mp-774644, 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_Li11V12(CuO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22335744
_cell_length_b   10.22335744
_cell_length_c   10.65759702
_cell_angle_alpha   77.31742558
_cell_angle_beta   77.31742558
_cell_angle_gamma   117.54338539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11V12(CuO4)12
_chemical_formula_sum   'Li11 V12 Cu12 O48'
_cell_volume   894.72248502
_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  0.66670400  0.33329600  0.00000000  1.0
  Li  Li1  1  0.58368800  0.91645700  0.75073800  1.0
  Li  Li2  1  0.24160900  0.24160900  0.75562800  1.0
  Li  Li3  1  0.91645700  0.58368800  0.75073800  1.0
  Li  Li4  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li5  1  0.33329600  0.66670400  0.00000000  1.0
  Li  Li6  1  0.41631200  0.08354300  0.24926200  1.0
  Li  Li7  1  0.08354300  0.41631200  0.24926200  1.0
  Li  Li8  1  0.75839100  0.75839100  0.24437200  1.0
  Li  Li9  1  0.16636000  0.83364000  0.50000000  1.0
  Li  Li10  1  0.83364000  0.16636000  0.50000000  1.0
  V  V11  1  0.60810300  0.27514400  0.69323700  1.0
  V  V12  1  0.55560200  0.55560200  0.80788100  1.0
  V  V13  1  0.27514400  0.60810300  0.69323700  1.0
  V  V14  1  0.94171600  0.94171600  0.69126600  1.0
  V  V15  1  0.88978700  0.22616900  0.80660000  1.0
  V  V16  1  0.44439800  0.44439800  0.19211900  1.0
  V  V17  1  0.22616900  0.88978700  0.80660000  1.0
  V  V18  1  0.72485600  0.39189700  0.30676300  1.0
  V  V19  1  0.77383100  0.11021300  0.19340000  1.0
  V  V20  1  0.05828400  0.05828400  0.30873400  1.0
  V  V21  1  0.39189700  0.72485600  0.30676300  1.0
  V  V22  1  0.11021300  0.77383100  0.19340000  1.0
  Cu  Cu23  1  0.16212000  0.32805500  0.99862900  1.0
  Cu  Cu24  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu25  1  0.67194500  0.83788000  0.00137100  1.0
  Cu  Cu26  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu27  1  0.32805500  0.16212000  0.99862900  1.0
  Cu  Cu28  1  0.33291700  0.16633300  0.49975300  1.0
  Cu  Cu29  1  0.66708300  0.83366700  0.50024700  1.0
  Cu  Cu30  1  0.83788000  0.67194500  0.00137100  1.0
  Cu  Cu31  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu32  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu33  1  0.16633300  0.33291700  0.49975300  1.0
  Cu  Cu34  1  0.83366700  0.66708300  0.50024700  1.0
  O  O35  1  0.80029100  0.46706900  0.61662800  1.0
  O  O36  1  0.63320900  0.63320900  0.61633800  1.0
  O  O37  1  0.80757200  0.96650700  0.63616100  1.0
  O  O38  1  0.14165900  0.63297500  0.63727200  1.0
  O  O39  1  0.47538300  0.30034800  0.63667800  1.0
  O  O40  1  0.30034800  0.47538300  0.63667800  1.0
  O  O41  1  0.63297500  0.14165900  0.63727200  1.0
  O  O42  1  0.69046600  0.53236300  0.86230000  1.0
  O  O43  1  0.46706900  0.80029100  0.61662800  1.0
  O  O44  1  0.13453000  0.13453000  0.61754600  1.0
  O  O45  1  0.30055500  0.96640200  0.61485600  1.0
  O  O46  1  0.80004400  0.46757300  0.11670400  1.0
  O  O47  1  0.63558300  0.63558300  0.11619600  1.0
  O  O48  1  0.96640200  0.30055500  0.61485600  1.0
  O  O49  1  0.19995600  0.53242700  0.88329600  1.0
  O  O50  1  0.53242700  0.19995600  0.88329600  1.0
  O  O51  1  0.69881000  0.03168400  0.88390300  1.0
  O  O52  1  0.36441700  0.36441700  0.88380400  1.0
  O  O53  1  0.96650700  0.80757200  0.63616100  1.0
  O  O54  1  0.30953400  0.46763700  0.13770000  1.0
  O  O55  1  0.20870600  0.02594400  0.85802700  1.0
  O  O56  1  0.02594400  0.20870600  0.85802700  1.0
  O  O57  1  0.86569200  0.36028000  0.86269000  1.0
  O  O58  1  0.53236300  0.69046600  0.86230000  1.0
  O  O59  1  0.36028000  0.86569200  0.86269000  1.0
  O  O60  1  0.69965200  0.52461700  0.36332200  1.0
  O  O61  1  0.63972000  0.13430800  0.13731000  1.0
  O  O62  1  0.79129400  0.97405600  0.14197300  1.0
  O  O63  1  0.46763700  0.30953400  0.13770000  1.0
  O  O64  1  0.13430800  0.63972000  0.13731000  1.0
  O  O65  1  0.30119000  0.96831600  0.11609700  1.0
  O  O66  1  0.96831600  0.30119000  0.11609700  1.0
  O  O67  1  0.13798800  0.13798800  0.12136900  1.0
  O  O68  1  0.46757300  0.80004400  0.11670400  1.0
  O  O69  1  0.69944500  0.03359800  0.38514400  1.0
  O  O70  1  0.86201200  0.86201200  0.87863100  1.0
  O  O71  1  0.36679100  0.36679100  0.38366200  1.0
  O  O72  1  0.03168400  0.69881000  0.88390300  1.0
  O  O73  1  0.53293100  0.19970900  0.38337200  1.0
  O  O74  1  0.19970900  0.53293100  0.38337200  1.0
  O  O75  1  0.03349300  0.19242800  0.36383900  1.0
  O  O76  1  0.52461700  0.69965200  0.36332200  1.0
  O  O77  1  0.36702500  0.85834100  0.36272800  1.0
  O  O78  1  0.97405600  0.79129400  0.14197300  1.0
  O  O79  1  0.85834100  0.36702500  0.36272800  1.0
  O  O80  1  0.19242800  0.03349300  0.36383900  1.0
  O  O81  1  0.03359800  0.69944500  0.38514400  1.0
  O  O82  1  0.86547000  0.86547000  0.38245400  1.0

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