NdSm3(Tm3Si4)2

High-Entropy Materials HEA

MP-ID: mp-3296274 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

NdSm3(Tm3Si4)2

MP-ID

mp-3296274

Elements

Sites

Density

7.3557

g/cm³

Volume

827.87

Å³

Cell a

7.6743

Cell b

7.6745

Cell c

14.0564

α Angle

90.04

β Angle

89.97

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
13.14	6.7377	6.0	(0,1,-1)
13.14	6.7371	5.4	(1,0,1)
13.15	6.7345	5.5	(1,0,-1)
13.15	6.7341	5.0	(0,1,1)
16.33	5.4267	5.3	(1,-1,0)
16.33	5.4266	5.3	(1,1,0)
17.10	5.1847	1.6	(0,1,-2)
17.10	5.1843	1.6	(1,0,2)
17.11	5.1819	1.5	(1,0,-2)
17.11	5.1815	1.5	(0,1,2)
20.67	4.2969	10.7	(1,-1,2)
20.68	4.2955	11.1	(1,1,-2)
20.68	4.2950	10.6	(1,1,2)
20.69	4.2937	11.0	(1,-1,-2)
23.18	3.8372	9.2	(0,2,0)
23.18	3.8372	9.2	(2,0,0)
24.04	3.7024	17.6	(0,2,-1)
24.04	3.7022	18.0	(2,0,1)
24.04	3.7013	17.5	(2,0,-1)
24.04	3.7012	17.9	(0,2,1)
25.10	3.5478	24.9	(1,-1,3)
25.11	3.5466	24.9	(1,1,-3)
25.11	3.5462	25.5	(1,1,3)
25.12	3.5451	25.6	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.85788

eV/atom

Energy/atom

-23.05417

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0542

eV/atom

Volume/atom

23.00

Å³

c/a Ratio

1.8316

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0095

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

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

4.6273

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.485%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3419

smaller = more stable mixing

VEC

7.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfodu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296274

Reference Citation

The crystal structure and related material properties of NdSm3(Tm3Si4)2 were obtained from the Materials Project database (MP-ID: mp-3296274, 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_NdSm3(Tm3Si4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67434089
_cell_length_b   7.67445133
_cell_length_c   14.05643419
_cell_angle_alpha   90.03570949
_cell_angle_beta   89.97407081
_cell_angle_gamma   90.00140175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSm3(Tm3Si4)2
_chemical_formula_sum   'Nd2 Sm6 Tm12 Si16'
_cell_volume   827.87250111
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.14369067  0.50643920  0.29050023  1.0
  Nd  Nd1  1  0.00613372  0.35603440  0.03999750  1.0
  Sm  Sm2  1  0.64291718  0.99434965  0.45992436  1.0
  Sm  Sm3  1  0.35769394  0.00547955  0.95898495  1.0
  Sm  Sm4  1  0.99447504  0.64244095  0.54086294  1.0
  Sm  Sm5  1  0.49450312  0.85763915  0.20933587  1.0
  Sm  Sm6  1  0.50546576  0.14267288  0.70949577  1.0
  Sm  Sm7  1  0.85714381  0.49480433  0.79031370  1.0
  Tm  Tm8  1  0.49363667  0.35907358  0.12354234  1.0
  Tm  Tm9  1  0.99367348  0.14037941  0.62640041  1.0
  Tm  Tm10  1  0.85901693  0.00659098  0.87345429  1.0
  Tm  Tm11  1  0.14034781  0.99322561  0.37407717  1.0
  Tm  Tm12  1  0.50694655  0.64039228  0.62396804  1.0
  Tm  Tm13  1  0.35947900  0.49411635  0.87585205  1.0
  Tm  Tm14  1  0.64085028  0.50679642  0.37671085  1.0
  Tm  Tm15  1  0.00635061  0.85912311  0.12611915  1.0
  Tm  Tm16  1  0.31931392  0.31861374  0.50013806  1.0
  Tm  Tm17  1  0.18090717  0.81916179  0.74977266  1.0
  Tm  Tm18  1  0.81834647  0.18027022  0.25021983  1.0
  Tm  Tm19  1  0.68040842  0.68115323  0.99981687  1.0
  Si  Si20  1  0.29199284  0.93996534  0.56134016  1.0
  Si  Si21  1  0.70764818  0.05927025  0.06113749  1.0
  Si  Si22  1  0.93880460  0.29055266  0.43936435  1.0
  Si  Si23  1  0.44096588  0.20751493  0.31141372  1.0
  Si  Si24  1  0.56024479  0.79185683  0.81106831  1.0
  Si  Si25  1  0.20848145  0.43951258  0.68872744  1.0
  Si  Si26  1  0.78918693  0.56194303  0.18905184  1.0
  Si  Si27  1  0.06116179  0.70982644  0.93837143  1.0
  Si  Si28  1  0.79438730  0.85055763  0.68545589  1.0
  Si  Si29  1  0.20746571  0.14725200  0.18624755  1.0
  Si  Si30  1  0.84896263  0.79556060  0.31415416  1.0
  Si  Si31  1  0.35126607  0.70678712  0.43689179  1.0
  Si  Si32  1  0.64786852  0.29374142  0.93475792  1.0
  Si  Si33  1  0.70572849  0.35028978  0.56460085  1.0
  Si  Si34  1  0.29534532  0.65058283  0.06378926  1.0
  Si  Si35  1  0.14918497  0.20603171  0.81414182  1.0

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