H(AuF6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294990 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

H(AuF6)2

MP-ID

mp-3294990

Elements

Sites

Density

5.3397

g/cm³

Volume

387.44

Å³

Cell a

6.6884

Cell b

6.6884

Cell c

9.7158

α Angle

70.91

β Angle

70.91

γ Angle

80.74

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
19.28	4.6025	58.1	(1,1,0)
20.50	4.3321	53.5	(1,-1,0)
20.99	4.2329	100.0	(1,0,2)
27.98	3.1891	45.1	(1,0,-2)
28.29	3.1545	46.6	(2,0,0)
29.31	3.0470	20.1	(2,1,2)
29.31	3.0470	20.1	(1,2,2)
36.20	2.4816	10.4	(2,-1,2)
37.06	2.4256	7.4	(1,1,4)
39.14	2.3013	1.8	(2,2,0)
40.85	2.2092	35.7	(2,-1,-2)
41.15	2.1938	1.7	(0,0,4)
41.70	2.1660	6.6	(2,-2,0)
41.82	2.1603	2.4	(3,0,2)
41.82	2.1603	2.4	(0,3,2)
42.72	2.1164	12.9	(2,0,4)
43.05	2.1009	16.2	(2,2,4)
43.92	2.0617	6.8	(2,1,-2)
43.92	2.0617	6.8	(1,2,-2)
44.58	2.0323	6.1	(3,1,0)
44.58	2.0323	6.1	(1,3,0)
45.73	1.9841	5.5	(3,2,2)
45.73	1.9841	5.5	(2,3,2)
46.33	1.9598	12.2	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.92081

eV/atom

Energy/atom

-10.39663

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.3966

eV/atom

Volume/atom

12.91

Å³

c/a Ratio

1.4526

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.532%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6255

smaller = more stable mixing

VEC

5.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

F-rich Multi-Component

Matrix Element

F · 0.800

Related Tasks

Related computation task IDs (1)

aaahfmgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294990

Reference Citation

The crystal structure and related material properties of H(AuF6)2 were obtained from the Materials Project database (MP-ID: mp-3294990, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_H(AuF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68844482
_cell_length_b   6.68844418
_cell_length_c   9.71577643
_cell_angle_alpha   70.90980337
_cell_angle_beta   70.90980407
_cell_angle_gamma   80.73585421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H(AuF6)2
_chemical_formula_sum   'H2 Au4 F24'
_cell_volume   387.43588695
_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
  H  H0  1  0.33958720  0.66041280  0.75000000  1.0
  H  H1  1  0.66041280  0.33958720  0.25000000  1.0
  Au  Au2  1  0.25004122  0.25514407  0.37778201  1.0
  Au  Au3  1  0.25514407  0.25004122  0.87778201  1.0
  Au  Au4  1  0.74995878  0.74485593  0.62221799  1.0
  Au  Au5  1  0.74485593  0.74995878  0.12221799  1.0
  F  F6  1  0.87587771  0.85238226  0.23054056  1.0
  F  F7  1  0.12412229  0.14761774  0.76945944  1.0
  F  F8  1  0.28640324  0.98587102  0.51708845  1.0
  F  F9  1  0.97053999  0.28410927  0.50106111  1.0
  F  F10  1  0.28410927  0.97053999  0.00106111  1.0
  F  F11  1  0.35783694  0.38593924  0.48372456  1.0
  F  F12  1  0.38593924  0.35783694  0.98372456  1.0
  F  F13  1  0.85238226  0.87587771  0.73054056  1.0
  F  F14  1  0.77203252  0.45194865  0.25243022  1.0
  F  F15  1  0.01412898  0.71359676  0.98291155  1.0
  F  F16  1  0.71359676  0.01412898  0.48291155  1.0
  F  F17  1  0.98587102  0.28640324  0.01708845  1.0
  F  F18  1  0.52370094  0.21586990  0.73704417  1.0
  F  F19  1  0.64216306  0.61406076  0.51627544  1.0
  F  F20  1  0.22796748  0.54805135  0.74756978  1.0
  F  F21  1  0.61406076  0.64216306  0.01627544  1.0
  F  F22  1  0.45194865  0.77203252  0.75243022  1.0
  F  F23  1  0.78413010  0.47629906  0.76295583  1.0
  F  F24  1  0.54805135  0.22796748  0.24756978  1.0
  F  F25  1  0.47629906  0.78413010  0.26295583  1.0
  F  F26  1  0.21586990  0.52370094  0.23704417  1.0
  F  F27  1  0.71589073  0.02946001  0.99893889  1.0
  F  F28  1  0.14761774  0.12412229  0.26945944  1.0
  F  F29  1  0.02946001  0.71589073  0.49893889  1.0

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