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C(ClF)2

Elasticity Data ELA

MP-ID: mp-22966 · Space group: Fdd2 (#43)

Basic Information

Formula
C(ClF)2
MP-ID
mp-22966
Elements
3
Sites
10
Density
2.0076
g/cm³
Volume
200.02
ų
Cell a
9.1580
Å
Cell b
8.0138
Å
Cell c
5.7347
Å
α Angle
81.75
°
β Angle
59.99
°
γ Angle
38.29
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
20.19 4.3987 41.6 (0,0,1)
20.19 4.3981 41.4 (1,1,1)
20.19 4.3981 41.6 (0,1,0)
20.19 4.3979 41.4 (1,0,0)
20.91 4.2488 46.4 (0,1,-1)
20.91 4.2475 46.2 (2,1,1)
23.44 3.7953 100.0 (2,2,0)
26.19 3.4024 75.4 (1,1,-1)
26.20 3.4020 75.5 (1,2,0)
26.20 3.4018 75.5 (2,1,0)
26.20 3.4016 75.4 (2,2,1)
29.27 3.0508 28.6 (1,2,-1)
29.28 3.0498 28.6 (3,2,1)
31.99 2.7975 42.8 (1,0,2)
32.00 2.7972 43.0 (2,1,2)
32.00 2.7972 42.8 (1,-1,1)
32.00 2.7969 42.8 (2,0,1)
35.01 2.5631 18.3 (2,0,2)
35.43 2.5335 23.6 (2,2,-1)
35.43 2.5333 23.6 (2,3,0)
35.44 2.5331 23.6 (3,2,0)
35.44 2.5330 23.7 (3,3,1)
36.21 2.4810 26.8 (0,1,-2)
36.21 2.4807 26.9 (0,2,-1)
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Energy Properties

Formation Energy/atom
-1.15012
eV/atom
Energy/atom
-4.50156
eV/atom
Energy above Hull
0.2608
eV/atom
Uncorrected Energy
-6.7168
eV/atom
Volume/atom
20.00
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
5.711
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
2.890
GPa
GVRH
1.303
GPa
Young's Modulus E
3.398
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.218
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.340
Lame λ
2.021
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3400
Homogeneous Poisson ν
0.3040
Debye Temperature
213.2
K
Sound Velocity
900.3
m/s
Homogeneity
0.3040

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22966
Reference Citation

The crystal structure and related material properties of C(ClF)2 were obtained from the Materials Project database (MP-ID: mp-22966, 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_C(ClF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15802009
_cell_length_b   8.01380118
_cell_length_c   5.73465606
_cell_angle_alpha   81.75155811
_cell_angle_beta   59.99418731
_cell_angle_gamma   38.28760262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C(ClF)2
_chemical_formula_sum   'C2 Cl4 F4'
_cell_volume   200.02280849
_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  0.99665384  0.00337077  0.00340512  1.0
  C  C1  1  0.24676164  0.25321509  0.25317308  1.0
  Cl  Cl2  1  0.90212439  0.02438297  0.36022974  1.0
  Cl  Cl3  1  0.71341918  0.36022975  0.02441816  1.0
  Cl  Cl4  1  0.88977833  0.53647423  0.34800386  1.0
  Cl  Cl5  1  0.22601068  0.34762964  0.53629860  1.0
  F  F6  1  0.26032632  0.87160282  0.82146369  1.0
  F  F7  1  0.04637938  0.82158802  0.87190691  1.0
  F  F8  1  0.42842377  0.20354801  -0.01035090  1.0
  F  F9  1  0.37852147  -0.01044030  0.20305073  1.0
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