Sc(NF2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078490 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc(NF2)3

MP-ID

mp-1078490

Elements

Sites

Density

2.7867

g/cm³

Volume

119.75

Å³

Cell a

5.5327

Cell b

5.5327

Cell c

5.5327

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 18)

2θ	d (Å)	I	hkl
19.65	4.5174	12.7	(1,1,1)
22.73	3.9122	100.0	(1,1,0)
32.36	2.7663	34.6	(2,1,1)
38.15	2.3591	23.0	(2,2,1)
39.91	2.2587	37.8	(2,2,2)
46.42	1.9561	94.6	(2,2,0)
50.87	1.7950	18.8	(3,2,2)
52.29	1.7496	31.6	(3,2,1)
57.72	1.5971	8.6	(3,3,2)
61.59	1.5058	5.8	(3,3,1)
67.75	1.3832	44.0	(4,2,2)
71.31	1.3226	3.2	(4,3,2)
72.48	1.3041	12.5	(4,3,3)
77.09	1.2371	4.6	(4,3,1)
80.50	1.1932	2.5	(4,4,3)
81.62	1.1796	4.9	(4,4,2)
86.10	1.1294	12.6	(4,4,4)
89.44	1.0956	3.0	(4,4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.43040

eV/atom

Energy/atom

-4.71387

eV/atom

Energy above Hull

1.4375

eV/atom

Uncorrected Energy

-4.4367

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050100

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

0.1244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8097

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.956

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)

aaadmmpy aaadssxj aaaeurgi aaafadhp aaafxdpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078490

Reference Citation

The crystal structure and related material properties of Sc(NF2)3 were obtained from the Materials Project database (MP-ID: mp-1078490, 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_Sc(NF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53265660
_cell_length_b   5.53265660
_cell_length_c   5.53265660
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(NF2)3
_chemical_formula_sum   'Sc1 N3 F6'
_cell_volume   119.75293003
_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
  Sc  Sc0  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  0.73496600  0.73496600  0.26503400  1.0
  F  F5  1  0.73496600  0.26503400  0.26503400  1.0
  F  F6  1  0.73496600  0.26503400  0.73496600  1.0
  F  F7  1  0.26503400  0.73496600  0.73496600  1.0
  F  F8  1  0.26503400  0.73496600  0.26503400  1.0
  F  F9  1  0.26503400  0.26503400  0.73496600  1.0

Get direct link