Li4MoO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-795937 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4MoO5

MP-ID

mp-795937

Elements

Sites

Density

3.6540

g/cm³

Volume

185.14

Å³

Cell a

5.1346

Cell b

5.1805

Cell c

7.8139

α Angle

108.44

β Angle

101.82

γ Angle

101.38

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
12.47	7.1000	17.0	(0,0,1)
18.31	4.8442	100.0	(0,1,-1)
18.40	4.8212	35.9	(1,0,0)
18.82	4.7146	7.6	(0,1,0)
19.05	4.6592	11.1	(1,0,-1)
22.34	3.9788	60.0	(1,-1,0)
24.80	3.5901	50.3	(1,-1,1)
25.08	3.5500	66.2	(0,0,2)
25.13	3.5432	44.5	(1,0,1)
25.18	3.5375	25.8	(0,1,-2)
26.29	3.3895	71.5	(0,1,1)
26.51	3.3629	13.9	(1,-1,-1)
26.56	3.3561	1.9	(1,0,-2)
30.02	2.9767	24.8	(1,1,0)
30.20	2.9592	47.1	(1,1,-2)
32.49	2.7558	5.7	(1,-1,2)
35.14	2.5536	24.6	(1,-1,-2)
35.38	2.5370	13.7	(0,2,-1)
35.45	2.5322	18.8	(1,0,2)
35.56	2.5247	13.9	(0,1,-3)
35.73	2.5131	10.1	(2,0,-1)
36.56	2.4581	4.4	(1,-2,1)
36.77	2.4442	15.8	(2,-1,0)
37.12	2.4221	10.0	(0,2,-2)

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Energy Properties

Formation Energy/atom

1.07444

eV/atom

Energy/atom

-3.24768

eV/atom

Energy above Hull

3.3364

eV/atom

Uncorrected Energy

-2.6950

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

1.5218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4069

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013000

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

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

1.5616

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1610

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.341

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabthkz aaabwdhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-795937

Reference Citation

The crystal structure and related material properties of Li4MoO5 were obtained from the Materials Project database (MP-ID: mp-795937, 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_Li4MoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13460200
_cell_length_b   5.18051613
_cell_length_c   7.81392798
_cell_angle_alpha   108.43907715
_cell_angle_beta   101.82195332
_cell_angle_gamma   101.38362918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MoO5
_chemical_formula_sum   'Li8 Mo2 O10'
_cell_volume   185.14334875
_cell_formula_units_Z   2
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  0.82667600  0.21019000  0.29797100  1.0
  Li  Li1  1  0.17332400  0.78981000  0.70202900  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li4  1  0.41270100  0.59771300  0.90237600  1.0
  Li  Li5  1  0.58729900  0.40228700  0.09762400  1.0
  Li  Li6  1  0.08624800  0.39392700  0.60999300  1.0
  Li  Li7  1  0.91375200  0.60607300  0.39000700  1.0
  Mo  Mo8  1  0.32743300  0.21367100  0.78271500  1.0
  Mo  Mo9  1  0.67256700  0.78632900  0.21728500  1.0
  O  O10  1  0.88445500  0.91891600  0.84495300  1.0
  O  O11  1  0.11554500  0.08108400  0.15504700  1.0
  O  O12  1  0.37907500  0.89688900  0.33577000  1.0
  O  O13  1  0.62092500  0.10311100  0.66423000  1.0
  O  O14  1  0.04820600  0.73970800  0.04204100  1.0
  O  O15  1  0.95179400  0.26029200  0.95795900  1.0
  O  O16  1  0.72033700  0.48691300  0.75109600  1.0
  O  O17  1  0.27966300  0.51308700  0.24890400  1.0
  O  O18  1  0.47814000  0.33342700  0.42724800  1.0
  O  O19  1  0.52186000  0.66657300  0.57275200  1.0

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