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CsLi2F3

Elasticity Data ELA

MP-ID: mp-606604 · Space group: I4/mmm (#139)

Basic Information

Formula
CsLi2F3
MP-ID
mp-606604
Elements
3
Sites
6
Density
3.9984
g/cm³
Volume
84.63
ų
Cell a
5.8883
Å
Cell b
5.8883
Å
Cell c
5.8883
Å
α Angle
139.70
°
β Angle
139.70
°
γ Angle
58.31
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
17.24 5.1423 47.6 (1,1,-1)
23.57 3.7739 100.0 (1,0,0)
31.18 2.8686 31.8 (0,0,1)
34.24 2.6185 48.6 (2,1,-1)
34.90 2.5712 29.5 (2,2,-2)
35.84 2.5052 99.9 (1,1,0)
44.67 2.0284 31.0 (1,-1,1)
47.49 1.9146 16.9 (2,2,-1)
48.23 1.8869 13.9 (2,0,0)
49.70 1.8346 12.2 (3,2,-2)
51.12 1.7867 25.3 (1,0,1)
53.46 1.7141 3.3 (3,3,-3)
57.47 1.6036 22.8 (2,1,0)
57.91 1.5925 24.5 (3,1,-1)
63.19 1.4714 19.6 (3,3,-2)
65.03 1.4343 9.3 (0,0,2)
67.84 1.3816 5.3 (1,1,1)
67.84 1.3814 6.7 (4,3,-3)
69.03 1.3606 9.7 (3,2,-1)
70.20 1.3407 5.2 (2,-1,1)
72.15 1.3092 5.7 (4,2,-2)
73.69 1.2856 2.5 (4,4,-4)
73.87 1.2829 5.7 (1,-1,2)
75.59 1.2580 5.3 (3,0,0)
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Energy Properties

Formation Energy/atom
-3.00020
eV/atom
Energy/atom
-4.74513
eV/atom
Energy above Hull
0.0577
eV/atom
Uncorrected Energy
-4.5141
eV/atom
Volume/atom
14.11
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
7.040
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
43.461
GPa
GVRH
18.167
GPa
Young's Modulus E
47.836
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.392
Vickers Hardness Est.
0.931
GPa
Ductility
Brittle
Anisotropy
6.762
Lame λ
31.350
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
6.7620
Homogeneous Poisson ν
0.3170
Debye Temperature
719.7
K
Sound Velocity
2,386.0
m/s
Homogeneity
0.3170

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-606604
Reference Citation

The crystal structure and related material properties of CsLi2F3 were obtained from the Materials Project database (MP-ID: mp-606604, 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_CsLi2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88833020
_cell_length_b   5.88833020
_cell_length_c   5.88833020
_cell_angle_alpha   139.69974208
_cell_angle_beta   139.69974208
_cell_angle_gamma   58.30948234
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLi2F3
_chemical_formula_sum   'Cs1 Li2 F3'
_cell_volume   84.63198250
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.69071100  0.69071100  0.00000000  1.0
  Li  Li2  1  0.30928900  0.30928900  0.00000000  1.0
  F  F3  1  0.75000000  0.25000000  0.50000000  1.0
  F  F4  1  0.50000000  0.50000000  0.00000000  1.0
  F  F5  1  0.25000000  0.75000000  0.50000000  1.0
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