Ac2MnSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294857 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ac2MnSi3

MP-ID

mp-3294857

Elements

Sites

Density

6.8185

g/cm³

Volume

288.93

Å³

Cell a

8.4629

Cell b

8.4629

Cell c

4.6582

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
19.05	4.6582	51.0	(0,0,0,1)
24.29	3.6646	46.9	(0,2,-2,0)
24.29	3.6646	46.9	(2,0,-2,0)
24.29	3.6645	46.9	(2,-2,0,0)
31.05	2.8802	100.0	(0,2,-2,1)
31.05	2.8801	100.0	(2,0,-2,1)
31.05	2.8801	100.0	(2,-2,0,1)
38.66	2.3291	36.0	(0,0,0,2)
42.74	2.1158	27.2	(2,2,-4,0)
42.74	2.1157	27.2	(2,-4,2,0)
42.74	2.1157	27.2	(4,-2,-2,0)
46.18	1.9657	18.1	(0,2,-2,2)
46.18	1.9657	18.1	(2,0,-2,2)
46.18	1.9657	18.1	(2,-2,0,2)
47.18	1.9264	11.4	(2,2,-4,1)
47.18	1.9264	11.4	(2,-4,2,1)
47.18	1.9263	11.4	(4,-2,-2,1)
49.76	1.8323	7.3	(0,4,-4,0)
49.76	1.8323	7.3	(4,0,-4,0)
49.76	1.8323	7.3	(4,-4,0,0)
53.76	1.7051	21.7	(0,4,-4,1)
53.76	1.7051	21.7	(4,0,-4,1)
53.76	1.7051	21.7	(4,-4,0,1)
58.98	1.5661	21.1	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.63750

eV/atom

Energy/atom

-30.35077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3508

eV/atom

Volume/atom

24.08

Å³

c/a Ratio

0.5504

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9784

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.1083

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3579

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (1)

aaahfmbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294857

Reference Citation

The crystal structure and related material properties of Ac2MnSi3 were obtained from the Materials Project database (MP-ID: mp-3294857, 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_Ac2MnSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46290725
_cell_length_b   8.46293844
_cell_length_c   4.65817015
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99943987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2MnSi3
_chemical_formula_sum   'Ac4 Mn2 Si6'
_cell_volume   288.92770911
_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  0.50000000  0.50000000  0.00000000  1.0
  Ac  Ac1  1  0.00000000  0.50000000  0.00000000  1.0
  Ac  Ac2  1  0.50000000  0.00000000  0.00000000  1.0
  Ac  Ac3  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.33333249  0.66666240  0.50000000  1.0
  Mn  Mn5  1  0.66666751  0.33333760  0.50000000  1.0
  Si  Si6  1  0.83451893  0.66903909  0.50000000  1.0
  Si  Si7  1  0.16548300  0.83451625  0.50000000  1.0
  Si  Si8  1  0.66903649  0.83451726  0.50000000  1.0
  Si  Si9  1  0.16548107  0.33096091  0.50000000  1.0
  Si  Si10  1  0.83451700  0.16548375  0.50000000  1.0
  Si  Si11  1  0.33096351  0.16548274  0.50000000  1.0

Get direct link