Li2Mo4O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-816836 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mo4O13

MP-ID

mp-816836

Elements

Sites

Density

3.7705

g/cm³

Volume

800.18

Å³

Cell a

8.3486

Cell b

8.7457

Cell c

11.8885

α Angle

110.82

β Angle

94.34

γ Angle

96.34

Space Group

P-1

Point Group

-1

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
8.02	11.0266	31.8	(0,0,1)
10.94	8.0882	68.1	(0,1,-1)
10.94	8.0852	8.7	(0,1,0)
12.60	7.0274	8.8	(1,0,-1)
14.18	6.2475	2.8	(1,-1,0)
14.20	6.2378	2.1	(1,0,1)
14.91	5.9408	22.7	(1,-1,1)
15.78	5.6144	9.2	(0,1,-2)
15.79	5.6132	10.1	(1,1,-1)
15.79	5.6114	32.2	(0,1,1)
16.08	5.5133	25.6	(0,0,2)
16.46	5.3858	7.5	(1,1,0)
17.59	5.0408	3.9	(1,-1,-1)
20.43	4.3461	35.0	(0,2,-1)
20.47	4.3397	4.6	(1,0,2)
21.59	4.1169	8.5	(2,0,0)
21.98	4.0441	39.6	(0,2,-2)
22.09	4.0234	1.6	(2,0,-1)
22.60	3.9341	10.1	(0,1,-3)
22.61	3.9324	1.8	(0,1,2)
22.75	3.9090	27.6	(2,-1,0)
23.46	3.7921	11.2	(1,-1,-2)
23.69	3.7560	1.2	(2,-1,1)
23.99	3.7094	8.6	(2,0,1)

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Energy Properties

Formation Energy/atom

1.49564

eV/atom

Energy/atom

-4.37404

eV/atom

Energy above Hull

3.5487

eV/atom

Uncorrected Energy

-3.2299

eV/atom

Volume/atom

14.04

Å³

c/a Ratio

1.4240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9454

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8562

J/mol·K

Ω Parameter

3.4351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.054%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8383

smaller = more stable mixing

VEC

4.105

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.387

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7506

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.446

Family

O-rich Multi-Component

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (2)

aaabumiu aaabwznk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-816836

Reference Citation

The crystal structure and related material properties of Li2Mo4O13 were obtained from the Materials Project database (MP-ID: mp-816836, 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_Li2Mo4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34863700
_cell_length_b   8.74569020
_cell_length_c   11.88847051
_cell_angle_alpha   110.82277643
_cell_angle_beta   94.33942232
_cell_angle_gamma   96.34139199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mo4O13
_chemical_formula_sum   'Li6 Mo12 O39'
_cell_volume   800.17676918
_cell_formula_units_Z   3
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  0.69196400  0.28567200  0.37506100  1.0
  Li  Li1  1  0.30803600  0.71432800  0.62493900  1.0
  Li  Li2  1  0.70727200  0.49830400  0.98974700  1.0
  Li  Li3  1  0.29272800  0.50169600  0.01025300  1.0
  Li  Li4  1  0.89563200  0.75132000  0.62982100  1.0
  Li  Li5  1  0.10436800  0.24868000  0.37017900  1.0
  Mo  Mo6  1  0.02968300  0.76335800  0.03721500  1.0
  Mo  Mo7  1  0.97031700  0.23664200  0.96278500  1.0
  Mo  Mo8  1  0.63275800  0.78321800  0.03581300  1.0
  Mo  Mo9  1  0.36724200  0.21678200  0.96418700  1.0
  Mo  Mo10  1  0.77406400  0.94632900  0.36509900  1.0
  Mo  Mo11  1  0.22593600  0.05367100  0.63490100  1.0
  Mo  Mo12  1  0.37749600  0.97210200  0.36178400  1.0
  Mo  Mo13  1  0.62250400  0.02789800  0.63821600  1.0
  Mo  Mo14  1  0.58273100  0.39727200  0.63756400  1.0
  Mo  Mo15  1  0.41726900  0.60272800  0.36243600  1.0
  Mo  Mo16  1  0.97290100  0.38141900  0.63622600  1.0
  Mo  Mo17  1  0.02709900  0.61858100  0.36377400  1.0
  O  O18  1  0.93565800  0.46792100  0.80530400  1.0
  O  O19  1  0.06434200  0.53207900  0.19469600  1.0
  O  O20  1  0.98107100  0.12696900  0.79043700  1.0
  O  O21  1  0.01892900  0.87303100  0.20956300  1.0
  O  O22  1  0.88962500  0.43340600  0.38017100  1.0
  O  O23  1  0.11037500  0.56659400  0.61982900  1.0
  O  O24  1  0.50000000  0.00000000  0.00000000  1.0
  O  O25  1  0.49192100  0.68172300  0.99719200  1.0
  O  O26  1  0.50807900  0.31827700  0.00280800  1.0
  O  O27  1  0.40308700  0.95869200  0.61564100  1.0
  O  O28  1  0.59691300  0.04130800  0.38435900  1.0
  O  O29  1  0.43921900  0.26375100  0.60233200  1.0
  O  O30  1  0.56078100  0.73624900  0.39766800  1.0
  O  O31  1  0.45292400  0.61938200  0.58218200  1.0
  O  O32  1  0.54707600  0.38061800  0.41781800  1.0
  O  O33  1  0.39409700  0.82160400  0.20710000  1.0
  O  O34  1  0.60590300  0.17839600  0.79290000  1.0
  O  O35  1  0.34083800  0.21127400  0.20576000  1.0
  O  O36  1  0.65916200  0.78872600  0.79424000  1.0
  O  O37  1  0.34598400  0.44765200  0.80747200  1.0
  O  O38  1  0.65401600  0.55234800  0.19252800  1.0
  O  O39  1  0.24040000  0.83997900  0.78904100  1.0
  O  O40  1  0.75960000  0.16002100  0.21095900  1.0
  O  O41  1  0.21478400  0.42332200  0.40771300  1.0
  O  O42  1  0.78521600  0.57667800  0.59228700  1.0
  O  O43  1  0.25891900  0.73287800  0.38984200  1.0
  O  O44  1  0.74108100  0.26712200  0.61015800  1.0
  O  O45  1  0.26633800  0.03430700  0.41301100  1.0
  O  O46  1  0.73366200  0.96569300  0.58698900  1.0
  O  O47  1  0.15174500  0.01693100  0.99084900  1.0
  O  O48  1  0.84825500  0.98306900  0.00915100  1.0
  O  O49  1  0.18921500  0.29446000  0.99410100  1.0
  O  O50  1  0.81078500  0.70554000  0.00589900  1.0
  O  O51  1  0.13695300  0.67575600  0.99788200  1.0
  O  O52  1  0.86304700  0.32424400  0.00211800  1.0
  O  O53  1  0.08350100  0.95139800  0.59723100  1.0
  O  O54  1  0.91649900  0.04860200  0.40276900  1.0
  O  O55  1  0.08720200  0.29757300  0.58326600  1.0
  O  O56  1  0.91279800  0.70242700  0.41673400  1.0

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