LaScSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025119 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LaScSi

MP-ID

mp-1025119

Elements

Sites

Density

4.3437

g/cm³

Volume

162.05

Å³

Cell a

7.9595

Cell b

7.9595

Cell c

7.9595

α Angle

145.37

β Angle

145.37

γ Angle

49.78

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
12.26	7.2203	2.2	(1,1,-1)
19.72	4.5014	30.7	(1,0,0)
24.66	3.6101	34.2	(2,2,-2)
26.40	3.3765	75.6	(2,1,-1)
26.61	3.3499	75.7	(0,0,1)
29.39	3.0388	11.2	(1,1,0)
36.59	2.4556	100.0	(2,2,-1)
37.36	2.4068	4.3	(3,3,-3)
37.99	2.3688	55.3	(1,-1,1)
43.16	2.0962	8.9	(1,0,1)
45.82	1.9805	25.6	(3,1,-1)
46.85	1.9391	32.3	(2,1,0)
48.11	1.8914	27.0	(4,3,-3)
50.57	1.8051	4.7	(4,4,-4)
54.34	1.6882	6.0	(4,2,-2)
54.81	1.6750	18.5	(0,0,2)
58.04	1.5891	4.1	(4,4,-3)
58.82	1.5698	1.9	(2,-1,1)
60.97	1.5197	2.9	(5,4,-4)
60.98	1.5194	10.6	(2,2,0)
61.83	1.5005	7.1	(3,0,0)
61.94	1.4981	13.5	(1,-1,2)
62.88	1.4780	24.0	(4,3,-2)
63.41	1.4669	2.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.35405

eV/atom

Energy/atom

-16.99306

eV/atom

Energy above Hull

0.3463

eV/atom

Uncorrected Energy

-5.8432

eV/atom

Volume/atom

27.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.230

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadbwcm aaadodda aaadvrgp aaaeqdgl aaafbeff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025119

Reference Citation

The crystal structure and related material properties of LaScSi were obtained from the Materials Project database (MP-ID: mp-1025119, 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   7.95953846
_cell_length_b   7.95953846
_cell_length_c   7.95953846
_cell_angle_alpha   145.37315472
_cell_angle_beta   145.37315472
_cell_angle_gamma   49.77878592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScSi
_chemical_formula_sum   'La2 Sc2 Si2'
_cell_volume   162.05069740
_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  0.14293500  0.14293500  0.00000000  1.0
  La  La1  1  0.85706500  0.85706500  0.00000000  1.0
  Sc  Sc2  1  0.39742500  0.39742500  0.00000000  1.0
  Sc  Sc3  1  0.60257500  0.60257500  0.00000000  1.0
  Si  Si4  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si5  1  0.00000000  0.50000000  0.50000000  1.0

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