Sm2NiSn4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-645182 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sm2NiSn4

MP-ID

mp-645182

Elements

Sites

Density

8.1426

g/cm³

Volume

680.52

Å³

Cell a

4.4736

Cell b

8.9205

Cell c

17.0528

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
22.44	3.9615	2.0	(1,0,2)
25.38	3.5090	5.0	(0,2,3)
28.74	3.1058	1.9	(1,2,1)
31.48	2.8421	15.2	(0,0,6)
32.43	2.7610	100.0	(1,2,3)
33.06	2.7093	9.4	(0,2,5)
34.03	2.6348	1.4	(0,3,3)
34.57	2.5950	5.0	(1,1,5)
37.49	2.3989	12.7	(1,0,6)
38.87	2.3166	2.4	(1,1,6)
40.32	2.2368	21.0	(2,0,0)
40.45	2.2301	19.2	(0,4,0)
43.66	2.0732	1.2	(0,1,8)
45.25	2.0039	1.4	(1,3,5)
47.23	1.9243	3.7	(1,0,8)
48.25	1.8862	1.9	(2,2,3)
52.03	1.7577	7.6	(2,0,6)
52.13	1.7545	7.2	(0,4,6)
52.47	1.7439	5.5	(0,2,9)
52.85	1.7324	1.1	(0,3,8)
53.09	1.7249	4.8	(2,2,5)
56.33	1.6334	7.4	(1,4,6)
56.65	1.6248	7.5	(1,2,9)
58.44	1.5793	13.2	(2,4,0)

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Energy Properties

Formation Energy/atom

-0.61558

eV/atom

Energy/atom

-5.08066

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0111

eV/atom

Volume/atom

24.30

Å³

c/a Ratio

3.8119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.2434

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3528

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaaceoml aaadvgpd aaagacmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645182

Reference Citation

The crystal structure and related material properties of Sm2NiSn4 were obtained from the Materials Project database (MP-ID: mp-645182, 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…

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Raw CIF Data

# generated using pymatgen
data_Sm2NiSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47361416
_cell_length_b   8.92049243
_cell_length_c   17.05279498
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2NiSn4
_chemical_formula_sum   'Sm8 Ni4 Sn16'
_cell_volume   680.52318212
_cell_formula_units_Z   4
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  0.25000000  0.61097712  0.64617931  1.0
  Sm  Sm1  1  0.25000000  0.36803655  0.14798394  1.0
  Sm  Sm2  1  0.25000000  0.88902288  0.14617931  1.0
  Sm  Sm3  1  0.75000000  0.11097712  0.85382069  1.0
  Sm  Sm4  1  0.75000000  0.63196345  0.85201606  1.0
  Sm  Sm5  1  0.25000000  0.13196345  0.64798394  1.0
  Sm  Sm6  1  0.75000000  0.86803655  0.35201606  1.0
  Sm  Sm7  1  0.75000000  0.38902288  0.35382069  1.0
  Ni  Ni8  1  0.75000000  0.35369811  0.56098513  1.0
  Ni  Ni9  1  0.25000000  0.64630189  0.43901487  1.0
  Ni  Ni10  1  0.75000000  0.14630189  0.06098513  1.0
  Ni  Ni11  1  0.25000000  0.85369811  0.93901487  1.0
  Sn  Sn12  1  0.25000000  0.60849613  0.00831170  1.0
  Sn  Sn13  1  0.75000000  0.87230306  0.00824531  1.0
  Sn  Sn14  1  0.75000000  0.62841820  0.17872458  1.0
  Sn  Sn15  1  0.25000000  0.12841820  0.32127542  1.0
  Sn  Sn16  1  0.75000000  0.39150387  0.99168830  1.0
  Sn  Sn17  1  0.75000000  0.36998884  0.70792710  1.0
  Sn  Sn18  1  0.75000000  0.62769694  0.50824531  1.0
  Sn  Sn19  1  0.25000000  0.86998884  0.79207290  1.0
  Sn  Sn20  1  0.75000000  0.10849613  0.49168830  1.0
  Sn  Sn21  1  0.25000000  0.37158180  0.82127542  1.0
  Sn  Sn22  1  0.75000000  0.13001116  0.20792710  1.0
  Sn  Sn23  1  0.25000000  0.37230306  0.49175469  1.0
  Sn  Sn24  1  0.25000000  0.63001116  0.29207290  1.0
  Sn  Sn25  1  0.75000000  0.87158180  0.67872458  1.0
  Sn  Sn26  1  0.25000000  0.89150387  0.50831170  1.0
  Sn  Sn27  1  0.25000000  0.12769694  0.99175469  1.0

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