K2ReF6

Elasticity Data ELA

MP-ID: mp-7824 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

K2ReF6

MP-ID

mp-7824

Elements

Sites

Density

4.7132

g/cm³

Volume

133.32

Å³

Cell a

5.8471

Cell b

5.8474

Cell c

4.5025

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.51	5.0639	100.0	(0,1,-1,0)
17.51	5.0639	100.0	(1,-1,0,0)
17.51	5.0637	100.0	(1,0,-1,0)
19.72	4.5025	88.9	(0,0,0,1)
26.49	3.3649	37.0	(0,1,-1,-1)
26.49	3.3648	76.4	(1,0,-1,-1)
26.49	3.3648	37.0	(1,-1,0,-1)
26.49	3.3648	76.4	(1,-1,0,1)
26.49	3.3647	76.4	(0,1,-1,1)
26.49	3.3646	37.0	(1,0,-1,1)
30.58	2.9237	50.1	(1,-2,1,0)
30.58	2.9236	50.0	(1,1,-2,0)
30.58	2.9236	50.0	(2,-1,-1,0)
35.45	2.5320	4.7	(0,2,-2,0)
35.45	2.5319	4.7	(2,-2,0,0)
35.46	2.5318	4.7	(2,0,-2,0)
36.65	2.4521	15.2	(1,-2,1,1)
36.65	2.4521	15.2	(1,1,-2,-1)
36.65	2.4521	15.2	(1,-2,1,-1)
36.65	2.4520	15.2	(2,-1,-1,-1)
36.65	2.4520	15.2	(2,-1,-1,1)
36.65	2.4519	15.2	(1,1,-2,1)
40.89	2.2070	55.7	(0,2,-2,-1)
40.89	2.2069	55.7	(2,-2,0,-1)

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Energy Properties

Formation Energy/atom

-2.76501

eV/atom

Energy/atom

-5.67593

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9656

eV/atom

Volume/atom

14.81

Å³

c/a Ratio

0.7700

Electronic Properties

Metallic

Non-metal

Band Gap

1.701

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.022500

μB/Å³

Elastic Properties

K_VRH

26.136

GPa

G_VRH

10.888

GPa

Young's Modulus E

28.681

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.400

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.802

Lame λ

18.877

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 A^U

0.8020

Homogeneous Poisson ν

0.3170

Debye Temperature

261.2

Sound Velocity

1,701.4

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (6)

aaabnsmp aaacmzbq aaaeuizi aaaevnaq aaafacny aaafsagt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7824

Reference Citation

The crystal structure and related material properties of K2ReF6 were obtained from the Materials Project database (MP-ID: mp-7824, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_K2ReF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84709063
_cell_length_b   5.84735545
_cell_length_c   4.50252381
_cell_angle_alpha   90.00072051
_cell_angle_beta   90.00241218
_cell_angle_gamma   120.00132164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ReF6
_chemical_formula_sum   'K2 Re1 F6'
_cell_volume   133.31535855
_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  0.66667579  0.33333770  0.70792265  1.0
  K  K1  1  0.33332311  0.66667061  0.29208074  1.0
  Re  Re2  1  -0.00000515  -0.00000295  -0.00000465  1.0
  F  F3  1  0.83469501  0.16530621  0.23151291  1.0
  F  F4  1  0.83469762  0.66938201  0.23154136  1.0
  F  F5  1  0.33062019  0.16531107  0.23151134  1.0
  F  F6  1  0.16529864  0.83469566  0.76846225  1.0
  F  F7  1  0.16531495  0.33061138  0.76849622  1.0
  F  F8  1  0.66937984  0.83468931  0.76847719  1.0

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