LiAg3F8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867824 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiAg3F8

MP-ID

mp-867824

Elements

Sites

Density

4.9214

g/cm³

Volume

325.63

Å³

Cell a

5.3887

Cell b

6.8987

Cell c

9.9775

α Angle

89.21

β Angle

105.76

γ Angle

67.03

Space Group

C2/c

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
15.80	5.6097	39.1	(0,1,1)
17.92	4.9497	24.0	(0,1,-1)
18.26	4.8594	22.5	(1,0,-1)
18.27	4.8554	22.4	(1,1,0)
18.65	4.7569	53.6	(0,0,2)
23.35	3.8097	14.0	(1,1,-2)
23.38	3.8043	13.9	(1,0,1)
27.84	3.2046	100.0	(1,2,-1)
27.85	3.2037	99.6	(1,-1,0)
28.36	3.1466	9.1	(0,2,0)
28.79	3.1011	92.7	(1,0,-3)
28.84	3.0961	92.4	(1,1,2)
29.05	3.0739	19.4	(1,-1,-2)
29.08	3.0709	19.4	(1,2,1)
29.78	2.9999	4.8	(0,1,3)
31.91	2.8048	40.1	(0,2,2)
33.25	2.6943	42.3	(2,1,-1)
33.31	2.6896	26.5	(0,1,-3)
33.92	2.6428	2.1	(1,-1,-3)
33.96	2.6396	2.0	(1,2,2)
34.58	2.5935	5.8	(2,1,-2)
34.62	2.5912	5.8	(2,1,0)
37.00	2.4297	4.7	(2,0,-2)
37.03	2.4277	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.63635

eV/atom

Energy/atom

-3.78254

eV/atom

Energy above Hull

0.0901

eV/atom

Uncorrected Energy

-3.4745

eV/atom

Volume/atom

13.57

Å³

c/a Ratio

1.8516

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0057

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.6090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1042

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.299

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (2)

aaabzdvs aaadzefb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867824

Reference Citation

The crystal structure and related material properties of LiAg3F8 were obtained from the Materials Project database (MP-ID: mp-867824, 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_LiAg3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38864863
_cell_length_b   6.89873027
_cell_length_c   9.97748086
_cell_angle_alpha   89.20606993
_cell_angle_beta   105.76484507
_cell_angle_gamma   67.02782564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAg3F8
_chemical_formula_sum   'Li2 Ag6 F16'
_cell_volume   325.62802027
_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  0.71946500  0.74919200  0.25065400  1.0
  Li  Li1  1  0.28293700  0.25053100  0.74946500  1.0
  Ag  Ag2  1  0.88576300  0.86936200  0.61170700  1.0
  Ag  Ag3  1  0.64374900  0.63029600  0.88878700  1.0
  Ag  Ag4  1  0.99967100  0.00031200  0.99983200  1.0
  Ag  Ag5  1  0.50036000  0.49983600  0.50010800  1.0
  Ag  Ag6  1  0.35497100  0.37012700  0.11116100  1.0
  Ag  Ag7  1  0.11359700  0.13007500  0.38845900  1.0
  F  F8  1  0.63221100  0.89824800  0.40959300  1.0
  F  F9  1  0.61998400  0.60235500  0.09048100  1.0
  F  F10  1  0.74468200  0.48546600  0.37397400  1.0
  F  F11  1  0.81921200  0.13935200  0.20167000  1.0
  F  F12  1  0.74193500  0.64042600  0.70241800  1.0
  F  F13  1  0.64404700  0.98611200  0.87320400  1.0
  F  F14  1  0.94073100  0.29031700  0.91449800  1.0
  F  F15  1  0.81617400  0.20997700  0.58574800  1.0
  F  F16  1  0.18430400  0.78954200  0.41403100  1.0
  F  F17  1  0.05898200  0.71015400  0.08545700  1.0
  F  F18  1  0.35550900  0.01445700  0.12652000  1.0
  F  F19  1  0.25719000  0.36115900  0.29765200  1.0
  F  F20  1  0.18157700  0.85926400  0.79825700  1.0
  F  F21  1  0.25651400  0.51415700  0.62615900  1.0
  F  F22  1  0.37932000  0.39725000  0.90976100  1.0
  F  F23  1  0.36711700  0.10203200  0.59040500  1.0

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