SmTa4(NbSn3)2

高熵材料 HEA

MP-ID: mp-3250646 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

SmTa4(NbSn3)2

MP-ID

mp-3250646

Elements

Sites

Density

10.5717

g/cm³

Volume

278.37

Å³

Cell a

5.7742

Cell b

5.7779

Cell c

9.6366

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Cmm2

Point Group

mm2

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
9.18	9.6366	28.4	(0,0,0,1)
17.73	5.0028	21.9	(1,-1,0,0)
18.41	4.8183	39.5	(0,0,0,2)
20.00	4.4401	1.1	(1,-1,0,1)
20.01	4.4378	10.5	(1,0,-1,1)
25.67	3.4704	6.8	(1,-1,0,2)
27.77	3.2122	15.3	(0,0,0,3)
30.95	2.8890	31.3	(1,-2,1,0)
30.97	2.8871	36.2	(2,-1,-1,0)
32.35	2.7673	3.3	(1,-2,1,1)
33.14	2.7030	34.2	(1,-1,0,3)
33.15	2.7025	20.1	(1,0,-1,3)
35.90	2.5014	100.0	(2,-2,0,0)
35.93	2.4998	49.2	(2,0,-2,0)
36.26	2.4777	41.7	(1,-2,1,2)
36.27	2.4766	64.0	(2,-1,-1,2)
36.27	2.4766	64.0	(1,1,-2,2)
37.13	2.4212	2.3	(2,-2,0,1)
37.13	2.4212	2.3	(0,2,-2,1)
37.16	2.4197	2.3	(2,0,-2,1)
37.33	2.4091	84.9	(0,0,0,4)
40.64	2.2201	81.9	(2,-2,0,2)
40.64	2.2201	81.9	(0,2,-2,2)
40.66	2.2189	82.9	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.28156

eV/atom

Energy/atom

-32.74660

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7466

eV/atom

Volume/atom

21.41

Å³

c/a Ratio

1.6689

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 · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

1.6748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2582

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.598

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250646

Reference Citation

The crystal structure and related material properties of SmTa4(NbSn3)2 were obtained from the Materials Project database (MP-ID: mp-3250646, 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_SmTa4(NbSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77420206
_cell_length_b   5.77794433
_cell_length_c   9.63657844
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02144375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTa4(NbSn3)2
_chemical_formula_sum   'Sm1 Ta4 Nb2 Sn6'
_cell_volume   278.37160927
_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  0.99923138  1.0
  Ta  Ta1  1  0.00000000  0.50000000  0.75042931  1.0
  Ta  Ta2  1  0.50000000  0.50000000  0.75027609  1.0
  Ta  Ta3  1  0.50000000  0.00000000  0.75027609  1.0
  Ta  Ta4  1  0.00000000  0.50000000  0.25026508  1.0
  Nb  Nb5  1  0.50000000  0.50000000  0.25022890  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.25022890  1.0
  Sn  Sn7  1  0.66800125  0.33400012  0.50072736  1.0
  Sn  Sn8  1  0.33199875  0.66599988  0.50072736  1.0
  Sn  Sn9  1  0.66715370  0.33357585  0.99970344  1.0
  Sn  Sn10  1  0.33284630  0.66642415  0.99970344  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67148280  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32671884  1.0

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