RbYbHfF7

High-Entropy Materials HEA

MP-ID: mp-3296389 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

RbYbHfF7

MP-ID

mp-3296389

Elements

Sites

Density

6.1266

g/cm³

Volume

308.98

Å³

Cell a

6.4217

Cell b

6.4217

Cell c

8.3852

α Angle

90.00

β Angle

90.00

γ Angle

116.68

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
15.44	5.7381	6.7	(1,0,-1,0)
16.22	5.4660	56.8	(1,-1,0,0)
21.19	4.1926	71.9	(0,0,0,2)
26.33	3.3852	64.8	(1,0,-1,2)
26.44	3.3707	76.6	(1,1,-2,0)
26.80	3.3267	78.2	(1,-1,0,2)
27.83	3.2056	100.0	(2,-1,-1,0)
31.17	2.8690	15.7	(2,0,-2,0)
32.77	2.7330	2.4	(2,-2,0,0)
34.13	2.6270	13.8	(1,1,-2,2)
35.24	2.5466	15.1	(2,-1,-1,2)
38.00	2.3677	49.6	(2,0,-2,2)
39.35	2.2895	2.7	(2,-2,0,2)
41.00	2.2011	2.8	(2,1,-3,0)
42.59	2.1229	5.2	(1,-3,2,0)
42.59	2.1229	5.2	(3,-1,-2,0)
43.15	2.0963	34.6	(0,0,0,4)
43.52	2.0798	20.6	(3,-2,-1,0)
46.39	1.9573	7.6	(1,-1,0,4)
46.60	1.9489	22.4	(2,1,-3,2)
47.54	1.9127	17.5	(0,3,-3,0)
47.54	1.9127	17.5	(3,0,-3,0)
48.89	1.8631	50.9	(3,-2,-1,2)
50.06	1.8220	8.7	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-3.79051

eV/atom

Energy/atom

-15.53989

eV/atom

Energy above Hull

0.2119

eV/atom

Uncorrected Energy

-15.5399

eV/atom

Volume/atom

15.45

Å³

c/a Ratio

1.3058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5852

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9404

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8189

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

72.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3364

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296389

Reference Citation

The crystal structure and related material properties of RbYbHfF7 were obtained from the Materials Project database (MP-ID: mp-3296389, 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_RbYbHfF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42172691
_cell_length_b   6.42172728
_cell_length_c   8.38515480
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.67866131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbYbHfF7
_chemical_formula_sum   'Rb2 Yb2 Hf2 F14'
_cell_volume   308.97840423
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  Rb  Rb1  1  0.00000000  0.00000000  0.50000000  1.0
  Yb  Yb2  1  0.30777264  0.69222736  0.75000000  1.0
  Yb  Yb3  1  0.69222736  0.30777264  0.25000000  1.0
  Hf  Hf4  1  0.69398648  0.30601352  0.75000000  1.0
  Hf  Hf5  1  0.30601352  0.69398648  0.25000000  1.0
  F  F6  1  0.34654870  0.06123103  0.75000000  1.0
  F  F7  1  0.65345130  0.93876897  0.25000000  1.0
  F  F8  1  0.93876897  0.65345130  0.75000000  1.0
  F  F9  1  0.06123103  0.34654870  0.25000000  1.0
  F  F10  1  0.50889653  0.49110347  0.75000000  1.0
  F  F11  1  0.49110347  0.50889653  0.25000000  1.0
  F  F12  1  0.70260253  0.29739747  0.98839603  1.0
  F  F13  1  0.29739747  0.70260253  0.01160397  1.0
  F  F14  1  0.29739747  0.70260253  0.48839603  1.0
  F  F15  1  0.70260253  0.29739747  0.51160397  1.0
  F  F16  1  0.67135970  0.97280010  0.75000000  1.0
  F  F17  1  0.32864030  0.02719990  0.25000000  1.0
  F  F18  1  0.02719990  0.32864030  0.75000000  1.0
  F  F19  1  0.97280010  0.67135970  0.25000000  1.0

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