LaSi2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079037 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaSi2Ni

MP-ID

mp-1079037

Elements

Sites

Density

5.8629

g/cm³

Volume

143.75

Å³

Cell a

8.5745

Cell b

8.5745

Cell c

4.0898

α Angle

90.00

β Angle

90.00

γ Angle

151.44

Space Group

Cmcm

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
10.65	8.3096	6.3	(1,-1,0)
21.39	4.1548	27.6	(2,-2,0)
21.68	4.0991	17.5	(1,0,0)
24.26	3.6695	25.7	(1,-1,1)
26.51	3.3619	1.6	(2,-1,0)
30.67	2.9146	28.1	(2,-2,1)
30.89	2.8952	89.4	(1,0,1)
32.32	2.7699	4.0	(3,-3,0)
34.31	2.6135	84.5	(3,-2,0)
34.54	2.5971	100.0	(2,-1,1)
39.28	2.2934	45.7	(3,-3,1)
40.98	2.2022	12.8	(3,-2,1)
42.76	2.1149	39.6	(1,1,0)
44.30	2.0449	35.7	(0,0,2)
48.29	1.8848	6.9	(3,-1,0)
49.19	1.8522	16.6	(4,-4,1)
49.69	1.8347	6.3	(2,-2,2)
49.76	1.8324	7.9	(2,0,1)
49.83	1.8299	4.3	(1,0,2)
53.53	1.7118	11.4	(3,-1,1)
54.20	1.6923	22.3	(5,-4,0)
54.60	1.6809	1.9	(4,-2,0)
55.27	1.6619	2.6	(5,-5,0)
55.89	1.6452	1.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.81794

eV/atom

Energy/atom

-6.20964

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6530

eV/atom

Volume/atom

17.97

Å³

c/a Ratio

0.4770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.790%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3479

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (5)

aaadmtxs aaadsmhw aaaemeyb aaaeukug aaafxibl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079037

Reference Citation

The crystal structure and related material properties of LaSi2Ni were obtained from the Materials Project database (MP-ID: mp-1079037, 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_LaSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57447674
_cell_length_b   8.57447674
_cell_length_c   4.08984432
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.44116448
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ni
_chemical_formula_sum   'La2 Si4 Ni2'
_cell_volume   143.74915277
_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  0.89211631  0.10788369  0.75000000  1.0
  La  La1  1  0.10788369  0.89211631  0.25000000  1.0
  Si  Si2  1  0.54103497  0.45896503  0.75000000  1.0
  Si  Si3  1  0.45896503  0.54103497  0.25000000  1.0
  Si  Si4  1  0.24990986  0.75009014  0.75000000  1.0
  Si  Si5  1  0.75009014  0.24990986  0.25000000  1.0
  Ni  Ni6  1  0.68223298  0.31776702  0.75000000  1.0
  Ni  Ni7  1  0.31776702  0.68223298  0.25000000  1.0

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