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Cs2HfF6

Elasticity Data ELA

MP-ID: mp-13948 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2HfF6
MP-ID
mp-13948
Elements
3
Sites
9
Density
5.3233
g/cm³
Volume
174.15
ų
Cell a
6.3607
Å
Cell b
6.3607
Å
Cell c
4.9703
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
16.09 5.5086 9.7 (1,0,-1,0)
17.85 4.9703 4.8 (0,0,0,1)
24.12 3.6902 100.0 (1,0,-1,1)
28.06 3.1804 63.9 (2,-1,-1,0)
33.45 2.6789 2.3 (2,-1,-1,1)
33.45 2.6789 1.1 (1,-2,1,1)
36.14 2.4852 1.3 (0,0,0,2)
37.33 2.4091 34.9 (2,0,-2,1)
37.33 2.4091 17.4 (0,2,-2,1)
39.79 2.2653 26.3 (1,0,-1,2)
47.34 1.9204 14.6 (3,-1,-2,1)
47.34 1.9204 14.6 (2,-3,1,1)
49.39 1.8451 19.9 (2,0,-2,2)
49.65 1.8362 4.4 (3,0,-3,0)
49.65 1.8362 8.7 (3,-3,0,0)
53.18 1.7224 1.2 (3,0,-3,1)
55.46 1.6568 2.4 (0,0,0,3)
57.77 1.5960 22.1 (3,-1,-2,2)
58.00 1.5902 14.4 (4,-2,-2,0)
58.14 1.5866 1.2 (1,0,-1,3)
63.29 1.4694 13.8 (2,-1,-1,3)
63.73 1.4604 14.1 (4,-1,-3,1)
65.78 1.4197 2.0 (2,-2,0,3)
71.03 1.3271 2.3 (4,0,-4,1)
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Energy Properties

Formation Energy/atom
-3.76189
eV/atom
Energy/atom
-6.34640
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.4099
eV/atom
Volume/atom
19.35
ų
c/a Ratio
0.7814

Electronic Properties

Metallic
Non-metal
Band Gap
7.226
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
19.374
GPa
GVRH
9.084
GPa
Young's Modulus E
23.568
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.133
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.601
Lame λ
13.318
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
0.6010
Homogeneous Poisson ν
0.2970
Debye Temperature
236.5
K
Sound Velocity
1,458.6
m/s
Homogeneity
0.2970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13948
Reference Citation

The crystal structure and related material properties of Cs2HfF6 were obtained from the Materials Project database (MP-ID: mp-13948, 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_Cs2HfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36074430
_cell_length_b   6.36074362
_cell_length_c   4.97031964
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2HfF6
_chemical_formula_sum   'Cs2 Hf1 F6'
_cell_volume   174.15293052
_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  0.33333300  0.66666700  0.69548101  1.0
  Cs  Cs1  1  0.66666700  0.33333300  0.30451899  1.0
  Hf  Hf2  1  0.00000000  0.00000000  0.00000000  1.0
  F  F3  1  0.84892582  0.15107418  0.77846776  1.0
  F  F4  1  0.84892582  0.69785265  0.77846776  1.0
  F  F5  1  0.30214735  0.15107418  0.77846776  1.0
  F  F6  1  0.15107418  0.84892582  0.22153224  1.0
  F  F7  1  0.15107418  0.30214735  0.22153224  1.0
  F  F8  1  0.69785265  0.84892582  0.22153224  1.0
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