AcFeN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252818 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

AcFeN3

MP-ID

mp-3252818

Elements

Sites

Density

7.9850

g/cm³

Volume

135.12

Å³

Cell a

6.6149

Cell b

6.6149

Cell c

5.4248

α Angle

90.00

β Angle

90.00

γ Angle

145.30

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
21.60	4.1147	66.2	(1,-1,1)
23.63	3.7653	20.6	(1,0,0)
28.27	3.1570	46.8	(2,-2,0)
28.86	3.0932	100.0	(1,0,1)
31.07	2.8784	48.4	(2,-1,0)
32.82	2.7286	2.5	(2,-2,1)
33.02	2.7124	48.3	(0,0,2)
35.30	2.5426	80.0	(2,-1,1)
41.01	2.2008	17.7	(1,0,2)
42.50	2.1270	1.7	(2,-3,0)
42.50	2.1270	1.7	(3,-2,0)
44.01	2.0574	35.6	(2,-2,2)
45.82	1.9802	10.6	(2,-3,1)
45.82	1.9802	10.6	(3,-2,1)
45.98	1.9740	24.5	(2,-1,2)
46.02	1.9724	17.6	(1,1,0)
46.27	1.9622	23.0	(3,-3,1)
51.37	1.7786	20.8	(2,0,1)
52.65	1.7384	7.4	(1,-1,3)
54.89	1.6728	8.0	(1,-3,0)
54.89	1.6728	8.0	(3,-1,0)
56.06	1.6406	11.5	(4,-3,0)
56.45	1.6300	16.2	(1,0,3)
57.67	1.5985	3.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.58719

eV/atom

Energy/atom

-22.67461

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6746

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

0.8201

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0435

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8054

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (1)

aaahdbwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252818

Reference Citation

The crystal structure and related material properties of AcFeN3 were obtained from the Materials Project database (MP-ID: mp-3252818, 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_AcFeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61489713
_cell_length_b   6.61489736
_cell_length_c   5.42481551
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.30438932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcFeN3
_chemical_formula_sum   'Ac2 Fe2 N6'
_cell_volume   135.11659376
_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
  Ac  Ac0  1  0.37020501  0.62979499  0.25000000  1.0
  Ac  Ac1  1  0.62979499  0.37020501  0.75000000  1.0
  Fe  Fe2  1  0.91266803  0.08733197  0.75000000  1.0
  Fe  Fe3  1  0.08733197  0.91266803  0.25000000  1.0
  N  N4  1  0.47356984  0.85482793  0.75000000  1.0
  N  N5  1  0.14517207  0.52643016  0.75000000  1.0
  N  N6  1  0.00000000  0.00000000  0.00000000  1.0
  N  N7  1  0.52643016  0.14517207  0.25000000  1.0
  N  N8  1  0.85482793  0.47356984  0.25000000  1.0
  N  N9  1  0.00000000  0.00000000  0.50000000  1.0

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