Sm(MnSn)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104709 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Sm(MnSn)6

MP-ID

mp-1104709

Elements

Sites

Density

7.6086

g/cm³

Volume

260.20

Å³

Cell a

5.7193

Cell b

5.7193

Cell c

9.1855

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

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
9.63	9.1855	2.4	(0,0,0,1)
19.33	4.5928	16.7	(0,0,0,2)
26.47	3.3677	4.1	(0,1,-1,2)
26.47	3.3677	4.1	(1,-1,0,2)
26.47	3.3677	4.1	(1,0,-1,2)
29.17	3.0618	28.8	(0,0,0,3)
31.28	2.8596	100.0	(1,-2,1,0)
31.28	2.8596	100.0	(1,1,-2,0)
31.28	2.8596	100.0	(2,-1,-1,0)
34.44	2.6044	42.0	(0,1,-1,3)
34.44	2.6044	42.0	(1,-1,0,3)
34.44	2.6044	42.0	(1,0,-1,3)
36.27	2.4765	27.2	(0,2,-2,0)
36.27	2.4765	27.2	(2,-2,0,0)
36.27	2.4765	27.2	(2,0,-2,0)
37.03	2.4275	88.5	(1,-2,1,2)
37.03	2.4275	88.5	(1,1,-2,2)
37.03	2.4275	88.5	(2,-1,-1,2)
39.23	2.2964	63.8	(0,0,0,4)
41.42	2.1798	46.3	(0,2,-2,2)
41.42	2.1798	46.3	(2,-2,0,2)
41.42	2.1798	46.3	(2,0,-2,2)
43.29	2.0899	22.4	(1,-2,1,3)
43.29	2.0899	22.4	(1,1,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.13301

eV/atom

Energy/atom

-6.57518

eV/atom

Energy above Hull

0.0087

eV/atom

Uncorrected Energy

-20.7525

eV/atom

Volume/atom

20.02

Å³

c/a Ratio

1.6061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.3825

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.082180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.5291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2512

smaller = more stable mixing

VEC

5.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnggd aaadrlzx aaaelopl aaaeufzb aaafxgcw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104709

Reference Citation

The crystal structure and related material properties of Sm(MnSn)6 were obtained from the Materials Project database (MP-ID: mp-1104709, 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_Sm(MnSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71924619
_cell_length_b   5.71927675
_cell_length_c   9.18550661
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99988170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(MnSn)6
_chemical_formula_sum   'Sm1 Mn6 Sn6'
_cell_volume   260.20411932
_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  -0.00000164  -0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.49998398  -0.00000000  0.24737893  1.0
  Mn  Mn2  1  0.49998726  0.50000514  0.24737877  1.0
  Mn  Mn3  1  0.99998412  0.49999486  0.24737777  1.0
  Mn  Mn4  1  0.49998398  -0.00000000  0.75262107  1.0
  Mn  Mn5  1  0.49998726  0.50000514  0.75262123  1.0
  Mn  Mn6  1  0.99998412  0.49999486  0.75262223  1.0
  Sn  Sn7  1  0.33334471  0.66669469  0.00000000  1.0
  Sn  Sn8  1  0.66664902  0.33330531  0.00000000  1.0
  Sn  Sn9  1  0.33331144  0.66669652  0.50000000  1.0
  Sn  Sn10  1  0.66661592  0.33330448  0.50000000  1.0
  Sn  Sn11  1  0.99998541  -0.00000000  0.33715150  1.0
  Sn  Sn12  1  0.99998541  -0.00000000  0.66284850  1.0

Get direct link