LiAgO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-996989 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

LiAgO2

MP-ID

mp-996989

Elements

Sites

Density

4.7525

g/cm³

Volume

102.59

Å³

Cell a

3.1479

Cell b

5.2653

Cell c

6.1942

α Angle

87.79

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
16.85	5.2614	100.0	(0,1,0)
22.60	3.9347	1.7	(0,1,-1)
28.35	3.1479	39.3	(1,0,0)
28.85	3.0948	57.3	(0,0,2)
31.89	2.8058	5.2	(1,0,1)
33.01	2.7136	34.2	(0,1,2)
33.16	2.7013	47.9	(1,1,0)
34.08	2.6307	24.0	(0,2,0)
34.17	2.6238	20.7	(0,1,-2)
36.56	2.4580	1.1	(1,1,-1)
37.66	2.3882	1.5	(0,2,-1)
40.89	2.2069	29.6	(1,0,2)
44.06	2.0553	22.5	(1,1,2)
44.32	2.0436	6.8	(0,2,2)
44.90	2.0186	31.3	(1,2,0)
44.98	2.0155	17.5	(1,1,-2)
46.14	1.9674	10.0	(0,2,-2)
52.15	1.7538	7.1	(0,3,0)
53.46	1.7141	16.2	(1,2,2)
55.04	1.6683	21.2	(1,2,-2)
58.66	1.5739	8.6	(2,0,0)
59.58	1.5517	6.2	(0,3,2)
59.76	1.5474	5.7	(0,0,4)
60.42	1.5321	10.7	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.80543

eV/atom

Energy/atom

-4.46738

eV/atom

Energy above Hull

0.2988

eV/atom

Uncorrected Energy

-4.3869

eV/atom

Volume/atom

12.82

Å³

c/a Ratio

1.9678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0478

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaacetgm aaadyhwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996989

Reference Citation

The crystal structure and related material properties of LiAgO2 were obtained from the Materials Project database (MP-ID: mp-996989, 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_LiAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14785000
_cell_length_b   5.26533300
_cell_length_c   6.19423668
_cell_angle_alpha   87.79278140
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAgO2
_chemical_formula_sum   'Li2 Ag2 O4'
_cell_volume   102.59007158
_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  0.00000000  0.02525600  0.76879800  1.0
  Li  Li1  1  0.00000000  0.97474400  0.23120200  1.0
  Ag  Ag2  1  0.50000000  0.50000000  0.00000000  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.50000000  0.09258700  0.58719100  1.0
  O  O5  1  0.00000000  0.74770200  0.98484100  1.0
  O  O6  1  0.00000000  0.25229800  0.01515900  1.0
  O  O7  1  0.50000000  0.90741300  0.41280900  1.0

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