La2Sm3(SiC)2

High-Entropy Materials HEA

MP-ID: mp-3294104 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

La2Sm3(SiC)2

MP-ID

mp-3294104

Elements

Sites

Density

6.3434

g/cm³

Volume

423.59

Å³

Cell a

8.0036

Cell b

12.5159

Cell c

4.2287

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
14.15	6.2580	4.1	(0,2,0)
17.99	4.9299	1.2	(1,2,0)
21.01	4.2287	8.0	(0,0,1)
22.21	4.0018	3.6	(2,0,0)
23.34	3.8117	9.6	(2,1,0)
24.06	3.6995	8.0	(1,3,0)
24.85	3.5825	40.2	(1,1,1)
25.42	3.5037	34.9	(0,2,1)
26.44	3.3714	17.3	(2,2,0)
27.80	3.2097	65.0	(1,2,1)
28.53	3.1290	19.2	(0,4,0)
30.68	2.9142	69.7	(1,4,0)
30.76	2.9066	2.8	(2,0,1)
30.96	2.8880	47.5	(2,3,0)
31.60	2.8313	76.6	(2,1,1)
32.15	2.7844	62.4	(1,3,1)
34.01	2.6361	100.0	(2,2,1)
34.37	2.6093	53.7	(3,1,0)
35.70	2.5153	27.7	(0,4,1)
37.65	2.3891	2.2	(1,5,0)
40.63	2.2206	1.2	(3,1,1)
42.45	2.1296	1.3	(2,4,1)
42.77	2.1143	41.6	(0,0,2)
44.91	2.0186	1.2	(1,6,0)

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Energy Properties

Formation Energy/atom

-0.59121

eV/atom

Energy/atom

-21.27235

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2724

eV/atom

Volume/atom

23.53

Å³

c/a Ratio

0.5283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8693

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

0.8414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5807

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.213

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294104

Reference Citation

The crystal structure and related material properties of La2Sm3(SiC)2 were obtained from the Materials Project database (MP-ID: mp-3294104, 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_La2Sm3(SiC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00361860
_cell_length_b   12.51589089
_cell_length_c   4.22865773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Sm3(SiC)2
_chemical_formula_sum   'La4 Sm6 Si4 C4'
_cell_volume   423.59486637
_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
  La  La0  1  0.83006042  0.06256065  0.49999800  1.0
  La  La1  1  0.33006042  0.43743935  0.49999800  1.0
  La  La2  1  0.66994058  0.56256065  0.49999800  1.0
  La  La3  1  0.16994058  0.93743935  0.49999800  1.0
  Sm  Sm4  1  0.50000000  0.00000000  0.00000000  1.0
  Sm  Sm5  1  0.17439494  0.21285473  0.00000000  1.0
  Sm  Sm6  1  0.67439594  0.28714527  0.00000000  1.0
  Sm  Sm7  1  0.00000000  0.50000000  0.00000000  1.0
  Sm  Sm8  1  0.32560506  0.71285473  0.00000000  1.0
  Sm  Sm9  1  0.82560506  0.78714527  0.00000000  1.0
  Si  Si10  1  0.45277983  0.17172515  0.49999800  1.0
  Si  Si11  1  0.95277983  0.32827485  0.49999800  1.0
  Si  Si12  1  0.04721917  0.67172515  0.49999800  1.0
  Si  Si13  1  0.54722117  0.82827485  0.49999800  1.0
  C  C14  1  0.04315960  0.04757525  0.00000000  1.0
  C  C15  1  0.54315860  0.45242475  0.00000000  1.0
  C  C16  1  0.45684040  0.54757525  0.00000000  1.0
  C  C17  1  0.95684140  0.95242475  0.00000000  1.0

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