Sm2NbSi4Tc7

High-Entropy Materials HEA

MP-ID: mp-3292068 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sm2NbSi4Tc7

MP-ID

mp-3292068

Elements

Sites

Density

8.6182

g/cm³

Volume

229.67

Å³

Cell a

7.8399

Cell b

6.9580

Cell c

4.2102

α Angle

90.00

β Angle

90.00

γ Angle

89.86

Space Group

Point Group

Crystal System

Monoclinic

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
11.29	7.8399	1.2	(1,0,0)
17.02	5.2103	4.3	(1,1,0)
17.06	5.1977	2.2	(1,-1,0)
22.68	3.9199	3.7	(2,0,0)
23.99	3.7092	17.4	(1,0,1)
24.72	3.6021	15.0	(0,1,1)
25.61	3.4790	19.8	(0,2,0)
26.06	3.4188	2.4	(2,1,0)
27.23	3.2747	30.7	(1,1,1)
27.26	3.2716	35.9	(1,-1,1)
33.77	2.6540	67.1	(2,1,1)
33.82	2.6507	65.0	(2,-1,1)
34.43	2.6051	8.5	(2,2,0)
34.51	2.5989	9.1	(2,-2,0)
35.35	2.5390	79.6	(1,2,1)
35.39	2.5360	70.3	(1,-2,1)
36.71	2.4484	63.3	(3,1,0)
36.77	2.4445	57.8	(3,-1,0)
40.53	2.2255	24.4	(1,3,0)
40.59	2.2226	25.7	(1,-3,0)
40.63	2.2204	7.1	(3,0,1)
40.73	2.2153	70.8	(2,2,1)
40.80	2.2115	77.5	(2,-2,1)
42.72	2.1165	16.7	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.59196

eV/atom

Energy/atom

-22.09536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0954

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

0.5370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

4.9746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2584

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292068

Reference Citation

The crystal structure and related material properties of Sm2NbSi4Tc7 were obtained from the Materials Project database (MP-ID: mp-3292068, 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_Sm2NbSi4Tc7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83988568
_cell_length_b   6.95795847
_cell_length_c   4.21024180
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.86093893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2NbSi4Tc7
_chemical_formula_sum   'Sm2 Nb1 Si4 Tc7'
_cell_volume   229.66632517
_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  0.49883581  0.49730829  0.00000000  1.0
  Sm  Sm1  1  0.00215637  0.99902735  0.50000000  1.0
  Nb  Nb2  1  0.61195610  0.14772798  0.50000000  1.0
  Si  Si3  1  0.68676693  0.73025045  0.50000000  1.0
  Si  Si4  1  0.30258040  0.27128548  0.50000000  1.0
  Si  Si5  1  0.19055720  0.76435426  0.00000000  1.0
  Si  Si6  1  0.81603127  0.23736674  0.00000000  1.0
  Tc  Tc7  1  0.38574082  0.84423727  0.50000000  1.0
  Tc  Tc8  1  0.11319845  0.34762404  0.00000000  1.0
  Tc  Tc9  1  0.89094635  0.65542048  0.00000000  1.0
  Tc  Tc10  1  0.15894290  0.58144935  0.50000000  1.0
  Tc  Tc11  1  0.84971611  0.42915591  0.50000000  1.0
  Tc  Tc12  1  0.32966842  0.07818771  0.00000000  1.0
  Tc  Tc13  1  0.66290187  0.91660371  0.00000000  1.0

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