SmTi2(Nb2Sn3)2

High-Entropy Materials HEA

MP-ID: mp-3248349 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmTi2(Nb2Sn3)2

MP-ID

mp-3248349

Elements

Sites

Density

7.9464

g/cm³

Volume

277.92

Å³

Cell a

5.7658

Cell b

5.7716

Cell c

9.6403

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

Cmmm

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
9.17	9.6403	3.9	(0,0,0,1)
17.74	5.0000	8.2	(0,1,-1,0)
17.76	4.9950	1.8	(1,0,-1,0)
20.00	4.4386	1.1	(0,1,-1,1)
20.02	4.4350	2.7	(1,0,-1,1)
25.67	3.4702	1.8	(0,1,-1,2)
25.68	3.4685	17.1	(1,0,-1,2)
27.76	3.2134	24.5	(0,0,0,3)
30.99	2.8858	76.8	(1,1,-2,0)
30.99	2.8858	76.8	(1,-2,1,0)
31.02	2.8829	43.6	(2,-1,-1,0)
33.14	2.7033	32.3	(0,1,-1,3)
33.15	2.7025	32.1	(1,0,-1,3)
33.15	2.7025	32.1	(1,-1,0,3)
35.92	2.5000	30.7	(0,2,-2,0)
35.96	2.4975	69.1	(2,0,-2,0)
36.28	2.4760	56.6	(1,1,-2,2)
36.28	2.4760	56.6	(1,-2,1,2)
36.31	2.4742	100.0	(2,-1,-1,2)
37.31	2.4101	83.3	(0,0,0,4)
40.65	2.2193	65.9	(0,2,-2,2)
40.69	2.2175	59.3	(2,0,-2,2)
40.69	2.2175	59.3	(2,-2,0,2)
41.60	2.1710	21.8	(0,1,-1,4)

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Energy Properties

Formation Energy/atom

-0.40924

eV/atom

Energy/atom

-23.71861

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7186

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

1.6720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

3.1985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.565%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2434

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.639

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248349

Reference Citation

The crystal structure and related material properties of SmTi2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3248349, 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_SmTi2(Nb2Sn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76579767
_cell_length_b   5.77160946
_cell_length_c   9.64031905
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96668416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTi2(Nb2Sn3)2
_chemical_formula_sum   'Sm1 Ti2 Nb4 Sn6'
_cell_volume   277.92273432
_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
  Ti  Ti1  1  0.50000000  0.00000000  0.75005068  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.24994932  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.75065878  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.75065878  1.0
  Nb  Nb5  1  0.00000000  0.50000000  0.24934122  1.0
  Nb  Nb6  1  0.50000000  0.50000000  0.24934122  1.0
  Sn  Sn7  1  0.66388887  0.32777675  0.50000000  1.0
  Sn  Sn8  1  0.33611113  0.67222325  0.50000000  1.0
  Sn  Sn9  1  0.66472812  0.32945324  0.00000000  1.0
  Sn  Sn10  1  0.33527188  0.67054676  0.00000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67594998  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32405002  1.0

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