Sm2Si4Tc5Mo3

High-Entropy Materials HEA

MP-ID: mp-3294480 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sm2Si4Tc5Mo3

MP-ID

mp-3294480

Elements

Sites

Density

8.5715

g/cm³

Volume

230.71

Å³

Cell a

7.9017

Cell b

6.9036

Cell c

4.2293

α Angle

90.00

β Angle

90.00

γ Angle

89.96

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
17.05	5.2005	3.5	(1,1,0)
17.06	5.1972	2.9	(1,-1,0)
22.50	3.9508	2.5	(2,0,0)
23.86	3.7288	18.5	(1,0,1)
24.69	3.6064	15.3	(0,1,1)
25.81	3.4518	23.1	(0,2,0)
25.98	3.4300	1.7	(2,1,0)
27.18	3.2812	31.4	(1,1,1)
27.18	3.2804	33.0	(1,-1,1)
33.64	2.6640	65.8	(2,1,1)
33.65	2.6631	63.6	(2,-1,1)
34.49	2.6003	8.2	(2,2,0)
34.52	2.5986	8.7	(2,-2,0)
35.43	2.5334	74.4	(1,2,1)
35.44	2.5327	71.7	(1,-2,1)
36.51	2.4614	65.5	(3,1,0)
36.52	2.4603	64.3	(3,-1,0)
40.34	2.2358	8.6	(3,0,1)
40.73	2.2151	70.6	(2,2,1)
40.75	2.2141	73.9	(2,-2,1)
40.84	2.2098	22.7	(1,3,0)
40.85	2.2090	22.4	(1,-3,0)
42.49	2.1273	14.5	(3,1,1)
42.51	2.1267	14.3	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.54614

eV/atom

Energy/atom

-22.16044

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1604

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

0.5352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

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

Tc · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

3.2640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.302%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2971

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294480

Reference Citation

The crystal structure and related material properties of Sm2Si4Tc5Mo3 were obtained from the Materials Project database (MP-ID: mp-3294480, 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_Sm2Si4Tc5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90164774
_cell_length_b   6.90360669
_cell_length_c   4.22929584
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.96340551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Si4Tc5Mo3
_chemical_formula_sum   'Sm2 Si4 Tc5 Mo3'
_cell_volume   230.70748314
_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  0.50110751  0.50049207  0.00000000  1.0
  Sm  Sm1  1  0.99955771  0.00113516  0.50000000  1.0
  Si  Si2  1  0.68874692  0.73506387  0.50000000  1.0
  Si  Si3  1  0.31395991  0.26436897  0.50000000  1.0
  Si  Si4  1  0.18359009  0.76214985  0.00000000  1.0
  Si  Si5  1  0.81256476  0.23782797  0.00000000  1.0
  Tc  Tc6  1  0.88542730  0.65373233  0.00000000  1.0
  Tc  Tc7  1  0.15639213  0.57436301  0.50000000  1.0
  Tc  Tc8  1  0.83815238  0.42399550  0.50000000  1.0
  Tc  Tc9  1  0.33864387  0.07350724  0.00000000  1.0
  Tc  Tc10  1  0.66545403  0.92261232  0.00000000  1.0
  Mo  Mo11  1  0.61719437  0.14898031  0.50000000  1.0
  Mo  Mo12  1  0.38459206  0.85041255  0.50000000  1.0
  Mo  Mo13  1  0.11461694  0.35135985  0.00000000  1.0

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