LiAg2F4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867534 · Space group: Ccce (#68)

Materials Project API

Basic Information

Formula

LiAg2F4

MP-ID

mp-867534

Elements

Sites

Density

4.8809

g/cm³

Volume

406.45

Å³

Cell a

8.1144

Cell b

8.1144

Cell c

6.1735

α Angle

90.00

β Angle

90.00

γ Angle

90.71

Space Group

Ccce

Point Group

mmm

Crystal System

Orthorhombic

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
15.35	5.7731	12.9	(1,-1,0)
15.54	5.7021	6.4	(1,1,0)
18.06	4.9130	1.3	(1,0,1)
21.91	4.0569	38.8	(2,0,0)
28.43	3.1398	96.5	(2,-1,1)
28.64	3.1168	100.0	(2,1,1)
28.93	3.0867	22.4	(0,0,2)
31.00	2.8850	2.4	(1,0,2)
32.90	2.7221	9.1	(1,-1,2)
33.00	2.7145	4.6	(1,1,2)
34.84	2.5754	20.6	(3,-1,0)
35.10	2.5563	8.2	(3,1,0)
36.58	2.4565	18.8	(2,0,2)
37.85	2.3768	2.7	(3,-1,1)
38.10	2.3619	3.6	(3,1,1)
42.54	2.1250	2.7	(3,-2,1)
42.90	2.1083	3.0	(2,-2,2)
43.20	2.0944	5.9	(2,2,2)
44.67	2.0284	3.8	(4,0,0)
45.89	1.9775	19.3	(3,-1,2)
46.10	1.9688	8.6	(3,1,2)
47.23	1.9244	11.1	(3,-3,0)
47.86	1.9007	11.1	(3,3,0)
48.42	1.8799	17.5	(4,-1,1)

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Energy Properties

Formation Energy/atom

-1.80547

eV/atom

Energy/atom

-3.98449

eV/atom

Energy above Hull

0.0789

eV/atom

Uncorrected Energy

-3.7205

eV/atom

Volume/atom

14.52

Å³

c/a Ratio

0.7608

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7841

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.4228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2073

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.423

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

F-rich Multi-Component

Matrix Element

F · 0.571

Related Tasks

Related computation task IDs (2)

aaabzdpx aaadzren

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867534

Reference Citation

The crystal structure and related material properties of LiAg2F4 were obtained from the Materials Project database (MP-ID: mp-867534, 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_LiAg2F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11436020
_cell_length_b   8.11436020
_cell_length_c   6.17348000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.70834802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAg2F4
_chemical_formula_sum   'Li4 Ag8 F16'
_cell_volume   406.44840119
_cell_formula_units_Z   4
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  0.50000000  0.00000000  0.77922400  1.0
  Li  Li1  1  0.50000000  0.00000000  0.27922400  1.0
  Li  Li2  1  0.00000000  0.50000000  0.22077600  1.0
  Li  Li3  1  0.00000000  0.50000000  0.72077600  1.0
  Ag  Ag4  1  0.83081000  0.83081000  0.50000000  1.0
  Ag  Ag5  1  0.15505700  0.84494300  0.00000000  1.0
  Ag  Ag6  1  0.84494300  0.15505700  0.00000000  1.0
  Ag  Ag7  1  0.16919000  0.16919000  0.50000000  1.0
  Ag  Ag8  1  0.65505700  0.34494300  0.50000000  1.0
  Ag  Ag9  1  0.33081000  0.33081000  0.00000000  1.0
  Ag  Ag10  1  0.34494300  0.65505700  0.50000000  1.0
  Ag  Ag11  1  0.66919000  0.66919000  0.00000000  1.0
  F  F12  1  0.44386600  0.76103200  0.79203900  1.0
  F  F13  1  0.55269200  0.77066100  0.31724700  1.0
  F  F14  1  0.72933900  0.94730800  0.81724700  1.0
  F  F15  1  0.26103200  0.94386600  0.29203900  1.0
  F  F16  1  0.73896800  0.05613400  0.29203900  1.0
  F  F17  1  0.27066100  0.05269200  0.81724700  1.0
  F  F18  1  0.44730800  0.22933900  0.31724700  1.0
  F  F19  1  0.55613400  0.23896800  0.79203900  1.0
  F  F20  1  0.94386600  0.26103200  0.70796100  1.0
  F  F21  1  0.05269200  0.27066100  0.18275300  1.0
  F  F22  1  0.22933900  0.44730800  0.68275300  1.0
  F  F23  1  0.76103200  0.44386600  0.20796100  1.0
  F  F24  1  0.23896800  0.55613400  0.20796100  1.0
  F  F25  1  0.77066100  0.55269200  0.68275300  1.0
  F  F26  1  0.94730800  0.72933900  0.18275300  1.0
  F  F27  1  0.05613400  0.73896800  0.70796100  1.0

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