LaScSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024951 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LaScSi

MP-ID

mp-1024951

Elements

Sites

Density

4.5617

g/cm³

Volume

154.30

Å³

Cell a

4.3541

Cell b

4.3523

Cell c

8.7033

α Angle

104.43

β Angle

104.49

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.87	8.1427	28.1	(0,0,1)
21.12	4.2063	18.1	(1,0,0)
21.13	4.2056	9.1	(0,1,0)
21.13	4.2038	9.0	(0,1,-1)
21.83	4.0713	2.0	(0,0,2)
26.23	3.3971	50.1	(0,1,1)
26.24	3.3965	100.0	(1,0,1)
26.26	3.3942	49.8	(0,1,-2)
29.01	3.0782	83.4	(1,-1,0)
31.05	2.8799	76.0	(1,1,0)
31.07	2.8787	76.6	(1,-1,1)
33.00	2.7142	54.6	(0,0,3)
34.38	2.6088	29.7	(0,1,2)
34.39	2.6081	59.4	(1,0,2)
34.41	2.6066	29.7	(0,1,-3)
36.59	2.4561	36.0	(1,1,1)
36.61	2.4547	35.7	(1,-1,2)
41.48	2.1770	47.4	(2,0,-1)
41.50	2.1761	47.4	(0,2,-1)
43.01	2.1032	2.7	(2,0,0)
43.01	2.1028	1.3	(0,2,0)
43.03	2.1019	1.4	(0,2,-2)
44.49	2.0364	10.1	(1,1,2)
44.51	2.0357	2.1	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.70038

eV/atom

Energy/atom

-17.33939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3394

eV/atom

Volume/atom

25.72

Å³

c/a Ratio

1.9989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0563

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3332

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.624

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadmlxo aaadrcxe aaaekqiq aaaeuofp aaafbwac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024951

Reference Citation

The crystal structure and related material properties of LaScSi were obtained from the Materials Project database (MP-ID: mp-1024951, 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_LaScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35407711
_cell_length_b   4.35225217
_cell_length_c   8.70330297
_cell_angle_alpha   104.43193212
_cell_angle_beta   104.48575836
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScSi
_chemical_formula_sum   'La2 Sc2 Si2'
_cell_volume   154.30373006
_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  0.32282503  0.32311232  0.64565205  1.0
  La  La1  1  0.67717497  0.67688768  0.35434795  1.0
  Sc  Sc2  1  0.00000000  0.50000000  -0.00000000  1.0
  Sc  Sc3  1  0.50000000  0.00000000  -0.00000000  1.0
  Si  Si4  1  0.11780374  0.11744077  0.23560548  1.0
  Si  Si5  1  0.88219626  0.88255923  0.76439452  1.0

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