Navigation

HEAS Data Platform · Materials Science Database

CF4

Elasticity Data ELA

MP-ID: mp-1167 · Space group: C2/c (#15)

Basic Information

Formula
CF4
MP-ID
mp-1167
Elements
2
Sites
10
Density
2.3791
g/cm³
Volume
122.85
ų
Cell a
4.1829
Å
Cell b
4.6287
Å
Cell c
7.4136
Å
α Angle
82.60
°
β Angle
73.61
°
γ Angle
63.14
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
24.66 3.6101 46.9 (1,0,0)
24.66 3.6101 46.9 (1,1,1)
24.67 3.6088 26.7 (1,1,0)
24.92 3.5735 79.3 (0,1,1)
24.95 3.5685 49.7 (0,1,-1)
25.04 3.5563 72.4 (0,0,2)
30.47 2.9334 5.1 (1,0,-1)
30.47 2.9334 5.1 (1,1,2)
30.50 2.9314 100.0 (1,0,2)
39.70 2.2705 61.9 (1,-1,0)
39.70 2.2705 61.9 (1,2,1)
39.71 2.2696 1.4 (1,-1,1)
39.71 2.2696 1.4 (1,2,0)
39.83 2.2632 2.3 (1,0,-2)
39.83 2.2632 2.3 (1,1,3)
39.86 2.2617 88.3 (1,1,-2)
43.26 2.0914 8.6 (2,1,1)
43.73 2.0701 4.3 (1,-1,-1)
43.73 2.0701 4.3 (1,2,2)
44.01 2.0575 22.1 (0,1,3)
45.19 2.0065 19.0 (2,1,0)
50.57 1.8050 6.2 (2,0,0)
50.57 1.8050 6.2 (2,2,2)
50.63 1.8028 5.9 (2,1,-1)
Get direct link

Energy Properties

Formation Energy/atom
-2.17993
eV/atom
Energy/atom
-5.55779
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.3944
eV/atom
Volume/atom
12.28
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
9.065
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
4.638
GPa
GVRH
2.075
GPa
Young's Modulus E
5.417
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.235
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.069
Lame λ
3.255
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.800
Element Family
Metalloid-Nonmetal
Solute Fraction
0.200
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0690
Homogeneous Poisson ν
0.3050
Debye Temperature
261.5
K
Sound Velocity
1,043.9
m/s
Homogeneity
0.3050

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1167
Reference Citation

The crystal structure and related material properties of CF4 were obtained from the Materials Project database (MP-ID: mp-1167, 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_CF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18288050
_cell_length_b   4.62865868
_cell_length_c   7.41363347
_cell_angle_alpha   82.59704763
_cell_angle_beta   73.61399244
_cell_angle_gamma   63.13784180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CF4
_chemical_formula_sum   'C2 F8'
_cell_volume   122.84706961
_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
  C  C0  1  0.93013234  0.25000000  0.25000000  1.0
  C  C1  1  0.06986766  0.75000000  0.75000000  1.0
  F  F2  1  0.96550295  0.50231205  0.29428399  1.0
  F  F3  1  0.26209999  -0.00231205  0.20571601  1.0
  F  F4  1  0.03449705  0.49768795  0.70571601  1.0
  F  F5  1  0.73790001  0.00231205  0.79428399  1.0
  F  F6  1  0.28914027  0.82661388  0.60347829  1.0
  F  F7  1  0.21923245  0.67338612  0.89652171  1.0
  F  F8  1  0.71085973  0.17338612  0.39652171  1.0
  F  F9  1  0.78076755  0.32661388  0.10347829  1.0
Get direct link