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KRb2ScF6

Elasticity Data ELA

MP-ID: mp-9349 · Space group: Fm-3m (#225)

Basic Information

Formula
KRb2ScF6
MP-ID
mp-9349
Elements
4
Sites
10
Density
3.1485
g/cm³
Volume
194.60
ų
Cell a
6.5046
Å
Cell b
6.5046
Å
Cell c
6.5046
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic 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 16)
2θd (Å)Ihkl
16.69 5.3110 3.2 (1,1,1)
19.30 4.5994 3.6 (1,1,0)
27.42 3.2523 100.0 (2,1,1)
33.75 2.6555 30.4 (2,2,2)
39.17 2.2997 49.8 (2,2,0)
44.02 2.0569 3.7 (3,2,1)
48.48 1.8777 36.7 (3,3,2)
51.63 1.7703 1.9 (3,3,3)
56.60 1.6262 28.8 (4,2,2)
60.38 1.5332 2.5 (4,3,3)
64.02 1.4545 19.7 (4,3,1)
67.55 1.3868 8.4 (4,4,2)
70.99 1.3277 8.7 (4,4,4)
77.68 1.2293 21.1 (5,4,3)
84.20 1.1499 3.9 (4,4,0)
87.43 1.1155 2.1 (5,5,4)
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Energy Properties

Formation Energy/atom
-3.55685
eV/atom
Energy/atom
-5.64809
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-5.3709
eV/atom
Volume/atom
19.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.356
eV
Direct Gap
Yes
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
33.983
GPa
GVRH
13.221
GPa
Young's Modulus E
35.110
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.570
Vickers Hardness Est.
0.001
GPa
Ductility
Brittle
Anisotropy
2.989
Lame λ
25.169
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9890
Homogeneous Poisson ν
0.3280
Debye Temperature
512.7
K
Sound Velocity
2,297.1
m/s
Homogeneity
0.3280

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9349
Reference Citation

The crystal structure and related material properties of KRb2ScF6 were obtained from the Materials Project database (MP-ID: mp-9349, 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_KRb2ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50459184
_cell_length_b   6.50459184
_cell_length_c   6.50459184
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRb2ScF6
_chemical_formula_sum   'K1 Rb2 Sc1 F6'
_cell_volume   194.60103798
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Rb  Rb1  1  0.25000000  0.25000000  0.25000000  1.0
  Rb  Rb2  1  0.75000000  0.75000000  0.75000000  1.0
  Sc  Sc3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.77859300  0.77859300  0.22140700  1.0
  F  F5  1  0.22140700  0.77859300  0.77859300  1.0
  F  F6  1  0.22140700  0.22140700  0.77859300  1.0
  F  F7  1  0.77859300  0.22140700  0.77859300  1.0
  F  F8  1  0.22140700  0.77859300  0.22140700  1.0
  F  F9  1  0.77859300  0.22140700  0.22140700  1.0
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