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Li2AgF4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760804 · Space group: P2/c (#13)

Basic Information

Formula
Li2AgF4
MP-ID
mp-760804
Elements
3
Sites
14
Density
3.7728
g/cm³
Volume
174.07
ų
Cell a
3.1589
Å
Cell b
5.3220
Å
Cell c
11.1519
Å
α Angle
68.20
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.13 5.1770 83.4 (0,0,2)
17.95 4.9412 100.0 (0,1,0)
19.70 4.5071 86.4 (0,1,2)
28.25 3.1589 9.6 (1,0,0)
29.26 3.0527 42.3 (0,1,-2)
29.57 3.0214 44.5 (1,0,1)
32.55 2.7511 20.8 (0,1,4)
33.03 2.7118 15.3 (1,1,1)
33.22 2.6966 21.6 (1,0,2)
33.67 2.6615 23.0 (1,1,0)
33.91 2.6439 15.6 (0,2,2)
34.65 2.5885 2.6 (0,0,4)
34.68 2.5868 1.7 (1,1,2)
36.36 2.4706 2.1 (0,2,0)
36.50 2.4617 60.0 (1,1,-1)
38.35 2.3469 3.6 (1,1,3)
38.64 2.3302 27.1 (1,0,3)
40.01 2.2535 35.0 (0,2,4)
41.12 2.1952 20.7 (1,1,-2)
43.63 2.0746 6.6 (1,1,4)
44.70 2.0275 5.1 (1,2,2)
44.80 2.0231 11.5 (1,2,1)
45.18 2.0069 11.1 (0,1,-4)
45.29 2.0022 6.3 (1,0,4)
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Energy Properties

Formation Energy/atom
-2.35411
eV/atom
Energy/atom
-4.39970
eV/atom
Energy above Hull
0.0837
eV/atom
Uncorrected Energy
-4.1357
eV/atom
Volume/atom
12.43
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9921
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.011440
μB/ų

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
0.3176
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.169%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3599
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.423
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.506
Family
F-rich Multi-Component
Matrix Element
F · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-760804
Reference Citation

The crystal structure and related material properties of Li2AgF4 were obtained from the Materials Project database (MP-ID: mp-760804, database version v2026.09.28).

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_Li2AgF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15889800
_cell_length_b   5.32194500
_cell_length_c   11.15185575
_cell_angle_alpha   68.19500610
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AgF4
_chemical_formula_sum   'Li4 Ag2 F8'
_cell_volume   174.06572555
_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  0.15628300  0.82123200  0.94273200  1.0
  Li  Li1  1  0.15628300  0.17876800  0.55726800  1.0
  Li  Li2  1  0.84371700  0.82123200  0.44273200  1.0
  Li  Li3  1  0.84371700  0.17876800  0.05726800  1.0
  Ag  Ag4  1  0.34866000  0.50000000  0.25000000  1.0
  Ag  Ag5  1  0.65134000  0.50000000  0.75000000  1.0
  F  F6  1  0.65896100  0.71057800  0.87574700  1.0
  F  F7  1  0.85146700  0.20816500  0.39560100  1.0
  F  F8  1  0.65896100  0.28942200  0.62425300  1.0
  F  F9  1  0.85146700  0.79183500  0.10439900  1.0
  F  F10  1  0.14853300  0.20816500  0.89560100  1.0
  F  F11  1  0.34103900  0.71057800  0.37574700  1.0
  F  F12  1  0.14853300  0.79183500  0.60439900  1.0
  F  F13  1  0.34103900  0.28942200  0.12425300  1.0
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