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LiCuF2

Elasticity Data ELA

MP-ID: mp-753098 · Space group: R-3m (#166)

Basic Information

Formula
LiCuF2
MP-ID
mp-753098
Elements
3
Sites
4
Density
4.4127
g/cm³
Volume
40.82
ų
Cell a
2.8506
Å
Cell b
2.8506
Å
Cell c
6.6701
Å
α Angle
64.69
°
β Angle
64.69
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.27 5.8010 100.0 (0,0,1)
30.83 2.9005 18.6 (0,0,2)
36.77 2.4442 47.7 (1,1,1)
36.77 2.4442 95.5 (1,0,1)
37.88 2.3751 34.3 (1,1,2)
37.88 2.3749 34.2 (0,1,0)
37.88 2.3749 34.2 (1,0,0)
42.08 2.1472 12.0 (1,0,2)
42.09 2.1471 6.0 (1,1,0)
45.02 2.0138 2.1 (1,1,3)
45.02 2.0136 2.1 (0,1,-1)
45.02 2.0136 2.1 (1,0,-1)
46.99 1.9337 24.8 (0,0,3)
52.22 1.7518 6.7 (0,1,3)
52.22 1.7518 6.7 (1,0,3)
52.22 1.7517 6.7 (1,1,-1)
56.37 1.6322 12.3 (1,1,4)
56.37 1.6321 12.3 (0,1,-2)
56.37 1.6321 12.3 (1,0,-2)
64.22 1.4503 4.9 (0,0,4)
65.49 1.4253 10.1 (1,2,2)
65.49 1.4253 10.1 (2,1,2)
65.49 1.4253 10.1 (1,-1,0)
65.64 1.4224 19.4 (1,0,4)
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Energy Properties

Formation Energy/atom
-2.25503
eV/atom
Energy/atom
-4.71435
eV/atom
Energy above Hull
0.0063
eV/atom
Uncorrected Energy
-7.1013
eV/atom
Volume/atom
10.21
ų
c/a Ratio
2.3399

Electronic Properties

Metallic
Non-metal
Band Gap
1.845
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
57.622
GPa
GVRH
24.837
GPa
Young's Modulus E
65.150
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.320
Vickers Hardness Est.
1.893
GPa
Ductility
Brittle
Anisotropy
2.866
Lame λ
41.064
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.8660
Homogeneous Poisson ν
0.3120
Debye Temperature
420.4
K
Sound Velocity
2,653.9
m/s
Homogeneity
0.3120

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753098
Reference Citation

The crystal structure and related material properties of LiCuF2 were obtained from the Materials Project database (MP-ID: mp-753098, 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_LiCuF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85062273
_cell_length_b   2.85062326
_cell_length_c   6.67012661
_cell_angle_alpha   64.69350058
_cell_angle_beta   64.69350094
_cell_angle_gamma   59.99844128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuF2
_chemical_formula_sum   'Li1 Cu1 F2'
_cell_volume   40.82307718
_cell_formula_units_Z   1
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  -0.00000000  0.50000000  1.0
  Cu  Cu1  1  -0.00000000  -0.00000000  0.00000000  1.0
  F  F2  1  0.79007644  0.79007644  0.31484553  1.0
  F  F3  1  0.20992356  0.20992356  0.68515447  1.0
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