Sm2MnGa6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079654 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sm2MnGa6

MP-ID

mp-1079654

Elements

Sites

Density

7.5253

g/cm³

Volume

170.79

Å³

Cell a

6.2277

Cell b

6.2277

Cell c

6.2277

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 19)

2θ	d (Å)	I	hkl
17.44	5.0849	1.8	(1,1,1)
20.16	4.4036	4.7	(1,1,0)
28.67	3.1138	34.7	(2,1,1)
33.75	2.6555	5.5	(2,2,1)
35.30	2.5424	100.0	(2,2,2)
40.99	2.2018	66.1	(2,2,0)
44.86	2.0205	14.7	(3,2,2)
46.09	1.9694	6.3	(3,2,1)
50.79	1.7978	8.7	(3,3,2)
54.11	1.6950	11.0	(3,3,3)
59.36	1.5569	37.6	(4,2,2)
63.36	1.4679	4.8	(4,3,3)
67.23	1.3926	11.6	(4,3,1)
70.99	1.3277	28.2	(4,4,2)
74.67	1.2712	10.7	(4,4,4)
77.38	1.2333	5.2	(5,3,3)
81.84	1.1769	9.7	(5,4,3)
84.50	1.1466	7.9	(5,4,4)
88.90	1.1009	5.0	(4,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.63663

eV/atom

Energy/atom

-16.50395

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5040

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6747

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.015660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

11.0681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.739%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2632

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.667

Related Tasks

Related computation task IDs (5)

aaadndpd aaadsqvh aaaelzrw aaaeuapm aaafiycl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079654

Reference Citation

The crystal structure and related material properties of Sm2MnGa6 were obtained from the Materials Project database (MP-ID: mp-1079654, 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_Sm2MnGa6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22767533
_cell_length_b   6.22767533
_cell_length_c   6.22767533
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2MnGa6
_chemical_formula_sum   'Sm2 Mn1 Ga6'
_cell_volume   170.79017864
_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  0.75000000  0.75000000  0.75000000  1.0
  Sm  Sm1  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.78424609  0.78424609  0.21575391  1.0
  Ga  Ga4  1  0.21575391  0.78424609  0.21575391  1.0
  Ga  Ga5  1  0.78424609  0.21575391  0.21575391  1.0
  Ga  Ga6  1  0.21575391  0.21575391  0.78424609  1.0
  Ga  Ga7  1  0.78424609  0.21575391  0.78424609  1.0
  Ga  Ga8  1  0.21575391  0.78424609  0.78424609  1.0

Get direct link