Ac2MnFeN6

High-Entropy Materials HEA

MP-ID: mp-3252551 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ac2MnFeN6

MP-ID

mp-3252551

Elements

Sites

Density

7.6838

g/cm³

Volume

140.22

Å³

Cell a

6.5669

Cell b

6.5669

Cell c

5.5633

α Angle

90.00

β Angle

90.00

γ Angle

144.24

Space Group

Amm2

Point Group

mm2

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
14.17	6.2497	1.6	(1,-1,0)
21.38	4.1554	69.9	(1,-1,1)
23.18	3.8380	26.2	(1,0,0)
28.25	3.1592	100.0	(1,0,1)
28.57	3.1249	47.8	(2,-2,0)
30.86	2.8977	38.4	(2,-1,0)
32.18	2.7817	52.1	(0,0,2)
34.91	2.5700	49.6	(1,-2,1)
34.91	2.5700	49.6	(2,-1,1)
40.03	2.2523	22.1	(1,0,2)
42.55	2.1248	3.3	(2,-3,0)
42.55	2.1248	3.3	(3,-2,0)
43.56	2.0777	38.4	(2,-2,2)
44.96	2.0164	19.1	(1,1,0)
45.18	2.0067	9.6	(1,-2,2)
45.18	2.0067	9.6	(2,-1,2)
45.71	1.9849	8.5	(2,-3,1)
45.71	1.9849	8.5	(3,-2,1)
46.55	1.9509	21.8	(3,-3,1)
50.30	1.8141	22.2	(2,0,1)
51.40	1.7778	8.2	(1,-1,3)
54.13	1.6943	8.9	(1,-3,0)
54.13	1.6943	8.9	(3,-1,0)
54.33	1.6885	2.2	(2,-3,2)

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Energy Properties

Formation Energy/atom

-0.73165

eV/atom

Energy/atom

-22.84607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8461

eV/atom

Volume/atom

14.02

Å³

c/a Ratio

0.8472

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6317

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004510

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.2664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8296

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252551

Reference Citation

The crystal structure and related material properties of Ac2MnFeN6 were obtained from the Materials Project database (MP-ID: mp-3252551, 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_Ac2MnFeN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56692683
_cell_length_b   6.56692796
_cell_length_c   5.56331769
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.23640330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2MnFeN6
_chemical_formula_sum   'Ac2 Mn1 Fe1 N6'
_cell_volume   140.21674714
_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
  Ac  Ac0  1  0.37665252  0.62334748  0.25000000  1.0
  Ac  Ac1  1  0.62361990  0.37638010  0.75000000  1.0
  Mn  Mn2  1  0.09420644  0.90579356  0.25000000  1.0
  Fe  Fe3  1  0.90819867  0.09180133  0.75000000  1.0
  N  N4  1  0.46179771  0.85258370  0.75000000  1.0
  N  N5  1  0.14741630  0.53820229  0.75000000  1.0
  N  N6  1  0.99951684  0.00048316  0.00021613  1.0
  N  N7  1  0.53457404  0.14549824  0.25000000  1.0
  N  N8  1  0.85450176  0.46542596  0.25000000  1.0
  N  N9  1  0.99951684  0.00048316  0.49978387  1.0

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