GeN2OF6

High-Entropy Materials HEA

MP-ID: mp-1079742 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

GeN2OF6

MP-ID

mp-1079742

Elements

Sites

Density

2.7809

g/cm³

Volume

137.72

Å³

Cell a

5.7966

Cell b

5.7966

Cell c

5.7966

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

Stability

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 19)

2θ	d (Å)	I	hkl
18.75	4.7329	98.4	(1,1,1)
21.68	4.0988	100.0	(1,1,0)
30.85	2.8983	51.2	(2,1,1)
36.35	2.4717	26.0	(2,2,1)
38.02	2.3664	5.6	(2,2,2)
44.19	2.0494	63.7	(2,2,0)
48.40	1.8807	4.3	(3,2,2)
49.74	1.8330	35.1	(3,2,1)
54.87	1.6733	14.8	(3,3,2)
58.50	1.5776	21.3	(3,3,3)
64.28	1.4491	31.0	(4,2,2)
67.61	1.3857	16.6	(4,3,2)
68.70	1.3663	15.1	(4,3,3)
72.99	1.2962	9.5	(4,3,1)
76.15	1.2501	3.4	(4,4,3)
81.32	1.1832	8.7	(4,4,4)
84.38	1.1479	11.2	(5,3,3)
85.40	1.1368	8.1	(5,3,2)
89.46	1.0955	9.9	(5,4,3)

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Energy Properties

Formation Energy/atom

-0.20781

eV/atom

Energy/atom

-3.98131

eV/atom

Energy above Hull

1.4347

eV/atom

Uncorrected Energy

-3.6354

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058090

μB/Å³

Elastic Properties

Elastic data not available

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

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.5886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6334

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnapa aaadssqc aaadwwjw aaaeuakw aaafcrrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079742

Reference Citation

The crystal structure and related material properties of GeN2OF6 were obtained from the Materials Project database (MP-ID: mp-1079742, 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_GeN2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79657148
_cell_length_b   5.79657148
_cell_length_c   5.79657148
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeN2OF6
_chemical_formula_sum   'Ge1 N2 O1 F6'
_cell_volume   137.72049942
_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
  Ge  Ge0  1  0.50000000  0.50000000  0.50000000  1.0
  N  N1  1  0.75000000  0.75000000  0.75000000  1.0
  N  N2  1  0.25000000  0.25000000  0.25000000  1.0
  O  O3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.27568500  0.72431500  0.72431500  1.0
  F  F5  1  0.27568500  0.27568500  0.72431500  1.0
  F  F6  1  0.72431500  0.27568500  0.72431500  1.0
  F  F7  1  0.72431500  0.72431500  0.27568500  1.0
  F  F8  1  0.27568500  0.72431500  0.27568500  1.0
  F  F9  1  0.72431500  0.27568500  0.27568500  1.0

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