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CaCuF4

Elasticity Data ELA

MP-ID: mp-12266 · Space group: I4/mcm (#140)

Basic Information

Formula
CaCuF4
MP-ID
mp-12266
Elements
3
Sites
12
Density
3.9841
g/cm³
Volume
149.73
ų
Cell a
5.3929
Å
Cell b
5.3929
Å
Cell c
6.4066
Å
α Angle
114.89
°
β Angle
114.89
°
γ Angle
90.00
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
17.22 5.1483 6.7 (0,0,1)
23.33 3.8134 12.1 (1,1,-1)
23.33 3.8132 12.1 (1,-1,0)
29.14 3.0644 50.0 (1,1,0)
29.14 3.0643 50.0 (1,1,-2)
29.14 3.0642 100.0 (1,-1,1)
33.23 2.6964 10.8 (2,0,-1)
33.23 2.6964 10.8 (0,2,-1)
34.85 2.5741 2.6 (0,0,2)
37.66 2.3887 1.7 (2,0,0)
37.66 2.3887 1.7 (0,2,0)
37.66 2.3886 3.4 (2,0,-2)
38.33 2.3483 5.5 (2,1,-1)
38.33 2.3482 5.5 (2,1,-2)
38.33 2.3482 5.5 (2,-1,0)
38.33 2.3482 5.5 (2,-1,-1)
45.99 1.9734 3.4 (2,1,0)
45.99 1.9733 3.4 (2,-1,1)
45.99 1.9733 3.4 (2,1,-3)
45.99 1.9733 3.4 (2,-1,-2)
47.70 1.9067 19.1 (2,2,-2)
47.70 1.9066 19.1 (2,-2,0)
48.92 1.8620 22.2 (2,0,1)
48.92 1.8620 22.2 (0,2,1)
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Energy Properties

Formation Energy/atom
-3.03994
eV/atom
Energy/atom
-5.33379
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.1081
eV/atom
Volume/atom
12.48
ų
c/a Ratio
1.1880

Electronic Properties

Metallic
Non-metal
Band Gap
0.753
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013360
μB/ų

Elastic Properties

KVRH
74.693
GPa
GVRH
34.337
GPa
Young's Modulus E
89.323
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.175
Vickers Hardness Est.
3.376
GPa
Ductility
Brittle
Anisotropy
0.189
Lame λ
51.802
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1890
Homogeneous Poisson ν
0.3010
Debye Temperature
505.5
K
Sound Velocity
3,279.4
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12266
Reference Citation

The crystal structure and related material properties of CaCuF4 were obtained from the Materials Project database (MP-ID: mp-12266, 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_CaCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39285639
_cell_length_b   5.39285589
_cell_length_c   6.40659380
_cell_angle_alpha   114.88959807
_cell_angle_beta   114.88959598
_cell_angle_gamma   89.99717433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuF4
_chemical_formula_sum   'Ca2 Cu2 F8'
_cell_volume   149.72623307
_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
  Ca  Ca0  1  0.24999872  0.25000128  0.50000000  1.0
  Ca  Ca1  1  0.75000128  0.74999872  0.50000000  1.0
  Cu  Cu2  1  -0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu3  1  0.50000000  -0.00000000  -0.00000000  1.0
  F  F4  1  0.94922577  0.44922577  0.25604414  1.0
  F  F5  1  0.69320299  0.19320299  0.74397694  1.0
  F  F6  1  0.05077423  0.55077423  0.74395586  1.0
  F  F7  1  0.19319355  0.05071880  0.74395559  1.0
  F  F8  1  0.30679701  0.80679701  0.25602306  1.0
  F  F9  1  0.44928120  0.30680645  0.25604441  1.0
  F  F10  1  0.80680645  0.94928120  0.25604441  1.0
  F  F11  1  0.55071880  0.69319355  0.74395559  1.0
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