Navigation

HEAS Data Platform · Materials Science Database

Li2AgF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765413 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Li2AgF6
MP-ID
mp-765413
Elements
3
Sites
18
Density
3.9310
g/cm³
Volume
199.16
ų
Cell a
4.7387
Å
Cell b
4.7386
Å
Cell c
8.8695
Å
α Angle
90.01
°
β Angle
90.01
°
γ Angle
89.99
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.02 4.4348 100.0 (0,0,2)
21.26 4.1800 81.5 (0,1,-1)
21.26 4.1798 81.5 (1,0,-1)
21.26 4.1794 81.5 (1,0,1)
21.26 4.1791 81.5 (0,1,1)
26.60 3.3510 80.1 (1,1,0)
26.60 3.3505 80.1 (1,-1,0)
33.51 2.6739 26.5 (1,1,-2)
33.52 2.6734 26.5 (1,-1,2)
33.52 2.6732 26.5 (1,1,2)
33.52 2.6732 26.5 (1,-1,-2)
35.79 2.5086 11.8 (0,1,-3)
35.80 2.5085 11.8 (1,0,-3)
35.80 2.5082 11.8 (1,0,3)
35.80 2.5081 11.8 (0,1,3)
37.98 2.3694 2.2 (2,0,0)
37.98 2.3693 2.2 (0,2,0)
40.69 2.2174 13.4 (0,0,4)
40.69 2.2173 12.9 (1,1,-3)
40.70 2.2169 12.9 (1,-1,3)
40.70 2.2168 12.9 (1,-1,-3)
40.70 2.2167 12.9 (1,1,3)
42.66 2.1193 5.9 (2,1,0)
42.66 2.1193 5.8 (1,2,0)
Get direct link

Energy Properties

Formation Energy/atom
-2.07030
eV/atom
Energy/atom
-4.08677
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9537
eV/atom
Volume/atom
11.06
ų
c/a Ratio
1.8717

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9893
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009990
μB/ų

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
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.3790
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.403%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2911
smaller = more stable mixing
VEC
4.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.096
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
F-rich Multi-Component
Matrix Element
F · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-765413
Reference Citation

The crystal structure and related material properties of Li2AgF6 were obtained from the Materials Project database (MP-ID: mp-765413, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2AgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73870058
_cell_length_b   4.73861465
_cell_length_c   8.86950732
_cell_angle_alpha   90.01416854
_cell_angle_beta   90.00708253
_cell_angle_gamma   89.99233473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AgF6
_chemical_formula_sum   'Li4 Ag2 F12'
_cell_volume   199.16367731
_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  0.00009194  0.00005871  0.34160975  1.0
  Li  Li1  1  -0.00005891  -0.00004762  0.65839659  1.0
  Li  Li2  1  0.50003516  0.50005913  0.15840100  1.0
  Li  Li3  1  0.49995409  0.50001174  0.84161945  1.0
  Ag  Ag4  1  0.99997102  0.99997006  -0.00000780  1.0
  Ag  Ag5  1  0.50000196  0.49998532  0.49997412  1.0
  F  F6  1  0.19062124  0.80927513  0.16434066  1.0
  F  F7  1  0.19061974  0.80927823  0.83571044  1.0
  F  F8  1  0.19014754  0.80991134  0.49998296  1.0
  F  F9  1  0.30982107  0.30978916  0.00002385  1.0
  F  F10  1  0.30936494  0.30928341  0.33582586  1.0
  F  F11  1  0.30932531  0.30929845  0.66427018  1.0
  F  F12  1  0.69071013  0.69071696  0.33569724  1.0
  F  F13  1  0.69069356  0.69073279  0.66413538  1.0
  F  F14  1  0.69008744  0.69018034  0.00001759  1.0
  F  F15  1  0.80996499  0.19016474  0.49999702  1.0
  F  F16  1  0.80933043  0.19066591  0.16432057  1.0
  F  F17  1  0.80932335  0.19066420  0.83568614  1.0
Get direct link