SmTh7(Nb3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3295199 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

SmTh7(Nb3Si4)4

MP-ID

mp-3295199

Elements

Sites

Density

8.0079

g/cm³

Volume

692.36

Å³

Cell a

7.0178

Cell b

7.2678

Cell c

13.5747

α Angle

90.05

β Angle

89.90

γ Angle

90.00

Space Group

Point Group

Crystal System

Triclinic

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
6.51	13.5747	4.8	(0,0,1)
12.18	7.2678	1.6	(0,1,0)
12.61	7.0178	1.5	(1,0,0)
13.04	6.7874	8.6	(0,0,2)
13.82	6.4095	27.4	(0,1,-1)
13.83	6.4050	17.6	(0,1,1)
14.20	6.2382	1.2	(1,0,1)
14.22	6.2297	1.2	(1,0,-1)
17.57	5.0484	18.8	(1,-1,0)
17.57	5.0484	18.6	(1,1,0)
18.74	4.7345	1.0	(1,-1,1)
18.75	4.7327	2.3	(1,1,1)
18.76	4.7308	1.3	(1,1,-1)
21.92	4.0542	13.3	(1,-1,2)
21.94	4.0519	6.7	(1,1,2)
21.95	4.0496	13.2	(1,1,-2)
21.96	4.0473	6.9	(1,-1,-2)
23.15	3.8427	68.2	(0,1,-3)
23.16	3.8398	69.1	(0,1,3)
24.50	3.6339	38.9	(0,2,0)
25.38	3.5089	72.1	(2,0,0)
26.22	3.3986	2.0	(2,0,1)
26.26	3.3937	100.0	(0,0,4)
26.43	3.3725	7.2	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.77365

eV/atom

Energy/atom

-28.03056

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0306

eV/atom

Volume/atom

19.23

Å³

c/a Ratio

1.9343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.6793

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2422

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295199

Reference Citation

The crystal structure and related material properties of SmTh7(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3295199, 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_SmTh7(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01775916
_cell_length_b   7.26780748
_cell_length_c   13.57473585
_cell_angle_alpha   90.04850442
_cell_angle_beta   89.90429127
_cell_angle_gamma   90.00040464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTh7(Nb3Si4)4
_chemical_formula_sum   'Sm1 Th7 Nb12 Si16'
_cell_volume   692.36084721
_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  0.00261632  0.83007446  0.59714305  1.0
  Th  Th1  1  0.50322945  0.66932191  0.59623395  1.0
  Th  Th2  1  0.00249595  0.82991718  0.90308847  1.0
  Th  Th3  1  0.49818397  0.33061105  0.09653763  1.0
  Th  Th4  1  0.99699183  0.16959865  0.40421678  1.0
  Th  Th5  1  0.49708936  0.33107787  0.40460983  1.0
  Th  Th6  1  0.99827377  0.16921659  0.09648601  1.0
  Th  Th7  1  0.50254893  0.67027364  0.90243833  1.0
  Nb  Nb8  1  0.66100907  0.17629901  0.62473835  1.0
  Nb  Nb9  1  0.16216852  0.32440145  0.87480010  1.0
  Nb  Nb10  1  0.33727158  0.82510946  0.12491523  1.0
  Nb  Nb11  1  0.83585672  0.67474377  0.37515687  1.0
  Nb  Nb12  1  0.33708098  0.82485653  0.37507804  1.0
  Nb  Nb13  1  0.83740308  0.67475128  0.12490004  1.0
  Nb  Nb14  1  0.66407163  0.17379641  0.87487782  1.0
  Nb  Nb15  1  0.16354776  0.32522022  0.62455864  1.0
  Nb  Nb16  1  0.83654395  0.48893034  0.75077867  1.0
  Nb  Nb17  1  0.33785459  0.00926798  0.74959439  1.0
  Nb  Nb18  1  0.16318738  0.50908726  0.25009233  1.0
  Nb  Nb19  1  0.66301089  0.99152508  0.25048955  1.0
  Si  Si20  1  0.65815293  0.95804633  0.45771368  1.0
  Si  Si21  1  0.15868129  0.54229848  0.04286749  1.0
  Si  Si22  1  0.34195496  0.04261500  0.95665939  1.0
  Si  Si23  1  0.84424794  0.46109394  0.54385927  1.0
  Si  Si24  1  0.33865181  0.04005455  0.54350965  1.0
  Si  Si25  1  0.84115862  0.45716935  0.95700245  1.0
  Si  Si26  1  0.65847645  0.95744239  0.04314990  1.0
  Si  Si27  1  0.15633867  0.54406776  0.45774354  1.0
  Si  Si28  1  0.45759008  0.36833757  0.75007131  1.0
  Si  Si29  1  0.95869788  0.13007653  0.74832502  1.0
  Si  Si30  1  0.54202223  0.63185457  0.25017626  1.0
  Si  Si31  1  0.04181436  0.86808194  0.25047239  1.0
  Si  Si32  1  0.70190389  0.88954865  0.74815092  1.0
  Si  Si33  1  0.19763762  0.61100770  0.74864256  1.0
  Si  Si34  1  0.30102850  0.11043960  0.25046206  1.0
  Si  Si35  1  0.80121004  0.38978553  0.25045903  1.0

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