LaSiNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071627 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LaSiNi4

MP-ID

mp-1071627

Elements

Sites

Density

7.8694

g/cm³

Volume

84.78

Å³

Cell a

4.8730

Cell b

4.8730

Cell c

3.9495

α Angle

90.00

β Angle

90.00

γ Angle

115.32

Space Group

Cmmm

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
20.16	4.4050	4.9	(1,0,-1,0)
22.51	3.9495	19.2	(0,0,0,1)
30.40	2.9406	27.9	(1,0,-1,1)
31.39	2.8501	51.1	(1,-1,0,1)
34.40	2.6069	15.7	(1,1,-2,0)
37.01	2.4287	52.7	(2,-1,-1,0)
40.98	2.2025	41.8	(2,0,-2,0)
41.51	2.1757	92.3	(1,1,-2,1)
43.76	2.0688	100.0	(2,-1,-1,1)
43.99	2.0585	12.2	(2,-2,0,0)
45.96	1.9748	45.3	(0,0,0,2)
47.25	1.9236	2.3	(2,0,-2,1)
47.25	1.9236	2.3	(0,2,-2,1)
49.96	1.8254	4.5	(2,-2,0,1)
50.66	1.8020	1.2	(1,0,-1,2)
58.65	1.5741	6.6	(1,1,-2,2)
58.80	1.5703	1.5	(3,-2,-1,0)
59.15	1.5619	4.4	(2,1,-3,1)
60.42	1.5322	24.1	(2,-1,-1,2)
62.07	1.4953	4.5	(3,-1,-2,1)
62.07	1.4953	4.5	(1,-3,2,1)
63.25	1.4703	22.3	(2,0,-2,2)
63.34	1.4683	10.4	(3,0,-3,0)
63.78	1.4592	7.0	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.54173

eV/atom

Energy/atom

-6.12204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9151

eV/atom

Volume/atom

14.13

Å³

c/a Ratio

0.8105

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

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3011

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacizkf aaadrckc aaaemiyj aaaeulmc aaafcbbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071627

Reference Citation

The crystal structure and related material properties of LaSiNi4 were obtained from the Materials Project database (MP-ID: mp-1071627, 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_LaSiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87294686
_cell_length_b   4.87294654
_cell_length_c   3.94953473
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.31628612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSiNi4
_chemical_formula_sum   'La1 Si1 Ni4'
_cell_volume   84.77718098
_cell_formula_units_Z   1
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  -0.00000000  0.00000000  -0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.34245254  0.65754746  0.00000000  1.0
  Ni  Ni3  1  0.65754746  0.34245254  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  -0.00000000  0.50000000  0.50000000  1.0

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