SmMn3Al8Fe

High-Entropy Materials HEA

MP-ID: mp-3294497 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

SmMn3Al8Fe

MP-ID

mp-3294497

Elements

Sites

Density

4.8472

g/cm³

Volume

201.05

Å³

Cell a

5.1449

Cell b

6.7508

Cell c

6.7801

α Angle

81.59

β Angle

67.44

γ Angle

67.60

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.15	6.2611	27.4	(0,0,1)
14.19	6.2414	32.3	(0,1,0)
19.94	4.4530	28.5	(1,1,1)
20.00	4.4403	35.0	(1,1,0)
20.09	4.4203	6.1	(0,1,1)
28.39	3.1441	22.7	(1,1,2)
28.47	3.1346	11.0	(1,2,1)
28.47	3.1346	11.0	(1,-1,1)
28.51	3.1307	22.0	(1,1,-1)
28.51	3.1305	29.4	(0,0,2)
28.52	3.1302	10.8	(1,2,0)
28.52	3.1302	10.8	(1,-1,0)
28.60	3.1207	28.6	(0,2,0)
31.98	2.7983	20.5	(0,1,2)
32.05	2.7930	10.0	(0,2,1)
32.05	2.7930	10.0	(0,2,-1)
34.88	2.5724	6.1	(2,1,1)
35.04	2.5607	16.9	(1,2,2)
35.04	2.5607	16.9	(1,-1,2)
35.14	2.5535	15.5	(1,2,-1)
35.14	2.5535	15.5	(1,-1,-1)
37.75	2.3833	3.2	(2,1,2)
37.83	2.3783	2.8	(2,2,1)
37.83	2.3783	2.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.40325

eV/atom

Energy/atom

-11.33041

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3304

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

1.3178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7064

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.048280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

0.7780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.355%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1360

smaller = more stable mixing

VEC

4.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflnl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294497

Reference Citation

The crystal structure and related material properties of SmMn3Al8Fe were obtained from the Materials Project database (MP-ID: mp-3294497, 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_SmMn3Al8Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14485258
_cell_length_b   6.75076474
_cell_length_c   6.78005706
_cell_angle_alpha   81.59221395
_cell_angle_beta   67.43602034
_cell_angle_gamma   67.60080540
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMn3Al8Fe
_chemical_formula_sum   'Sm1 Mn3 Al8 Fe1'
_cell_volume   201.05017961
_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
  Sm  Sm0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al4  1  0.99796218  0.34077497  0.65662057  1.0
  Al  Al5  1  0.00203782  0.65922503  0.34337943  1.0
  Al  Al6  1  0.66126285  0.34077497  0.34337943  1.0
  Al  Al7  1  0.33873715  0.65922503  0.65662057  1.0
  Al  Al8  1  0.49320782  0.77464840  0.22780033  1.0
  Al  Al9  1  0.50679218  0.22535160  0.77219967  1.0
  Al  Al10  1  0.73214378  0.77464840  0.77219967  1.0
  Al  Al11  1  0.26785622  0.22535160  0.22780033  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.50000000  1.0

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