AcMnN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252092 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

AcMnN3

MP-ID

mp-3252092

Elements

Sites

Density

7.8564

g/cm³

Volume

136.94

Å³

Cell a

6.5521

Cell b

6.5521

Cell c

5.4079

α Angle

90.00

β Angle

90.00

γ Angle

143.85

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
21.76	4.0836	61.7	(1,-1,1)
23.01	3.8649	21.3	(1,0,0)
28.38	3.1444	100.0	(1,0,1)
28.66	3.1144	43.7	(2,-2,0)
30.78	2.9050	49.4	(2,-1,0)
33.13	2.7039	44.5	(0,0,2)
33.20	2.6988	3.2	(2,-2,1)
35.06	2.5592	68.6	(2,-1,1)
40.73	2.2156	17.4	(1,0,2)
42.56	2.1243	1.2	(2,-3,0)
42.56	2.1243	1.2	(3,-2,0)
44.37	2.0418	33.4	(2,-2,2)
44.57	2.0327	18.0	(1,1,0)
45.85	1.9792	24.8	(2,-1,2)
45.90	1.9773	23.4	(3,-2,1)
46.87	1.9383	19.0	(3,-3,1)
50.13	1.8197	21.5	(2,0,1)
52.87	1.7316	7.0	(1,-1,3)
53.86	1.7022	15.7	(3,-1,0)
56.31	1.6337	15.6	(1,0,3)
56.44	1.6303	11.4	(4,-3,0)
56.65	1.6248	15.1	(1,1,2)
56.69	1.6237	1.9	(1,-3,1)
56.69	1.6237	1.9	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.76079

eV/atom

Energy/atom

-22.90221

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9022

eV/atom

Volume/atom

13.69

Å³

c/a Ratio

0.8254

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.1663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8521

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (1)

aaahdaum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252092

Reference Citation

The crystal structure and related material properties of AcMnN3 were obtained from the Materials Project database (MP-ID: mp-3252092, 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_AcMnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55210879
_cell_length_b   6.55210903
_cell_length_c   5.40786302
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.85241708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcMnN3
_chemical_formula_sum   'Ac2 Mn2 N6'
_cell_volume   136.94372121
_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  0.36784734  0.63215266  0.25000000  1.0
  Ac  Ac1  1  0.63215266  0.36784734  0.75000000  1.0
  Mn  Mn2  1  0.91022147  0.08977853  0.75000000  1.0
  Mn  Mn3  1  0.08977853  0.91022147  0.25000000  1.0
  N  N4  1  0.47422595  0.84670188  0.75000000  1.0
  N  N5  1  0.15329812  0.52577405  0.75000000  1.0
  N  N6  1  0.00000000  0.00000000  0.00000000  1.0
  N  N7  1  0.52577405  0.15329812  0.25000000  1.0
  N  N8  1  0.84670188  0.47422595  0.25000000  1.0
  N  N9  1  0.00000000  0.00000000  0.50000000  1.0

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