Al(NF2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079140 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Al(NF2)3

MP-ID

mp-1079140

Elements

Sites

Density

2.8027

g/cm³

Volume

108.42

Å³

Cell a

5.3523

Cell b

5.3523

Cell c

5.3523

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 16)

2θ	d (Å)	I	hkl
20.32	4.3701	11.4	(1,1,1)
23.51	3.7846	71.4	(1,1,0)
33.49	2.6761	15.7	(2,1,1)
39.49	2.2822	4.1	(2,2,1)
41.32	2.1851	71.4	(2,2,2)
48.08	1.8923	100.0	(2,2,0)
52.71	1.7365	1.3	(3,2,2)
54.19	1.6925	24.1	(3,2,1)
59.86	1.5451	4.4	(3,3,2)
63.91	1.4567	3.0	(3,3,3)
70.36	1.3381	47.0	(4,2,2)
74.10	1.2794	2.8	(4,3,2)
75.34	1.2615	9.8	(4,3,3)
80.20	1.1968	2.0	(4,3,1)
85.00	1.1411	11.4	(4,4,2)
89.76	1.0925	14.1	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.14177

eV/atom

Energy/atom

-4.16656

eV/atom

Energy above Hull

1.5548

eV/atom

Uncorrected Energy

-3.8894

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5153

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050870

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

0.300

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.1497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7466

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.392

Family

Interstitial Alloy

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (5)

aaadmrkn aaadswwl aaadyohy aaaeqyat aaafdjfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079140

Reference Citation

The crystal structure and related material properties of Al(NF2)3 were obtained from the Materials Project database (MP-ID: mp-1079140, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Al(NF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35227507
_cell_length_b   5.35227507
_cell_length_c   5.35227507
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(NF2)3
_chemical_formula_sum   'Al1 N3 F6'
_cell_volume   108.41772214
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.25000000  0.25000000  0.25000000  1.0
  N  N3  1  0.75000000  0.75000000  0.75000000  1.0
  F  F4  1  0.24610800  0.75389200  0.75389200  1.0
  F  F5  1  0.24610800  0.24610800  0.75389200  1.0
  F  F6  1  0.75389200  0.24610800  0.75389200  1.0
  F  F7  1  0.75389200  0.75389200  0.24610800  1.0
  F  F8  1  0.24610800  0.75389200  0.24610800  1.0
  F  F9  1  0.75389200  0.24610800  0.24610800  1.0

Get direct link