LuSi2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973633 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LuSi2Ni

MP-ID

mp-973633

Elements

Sites

Density

7.8093

g/cm³

Volume

123.26

Å³

Cell a

8.4955

Cell b

8.4955

Cell c

3.8533

α Angle

90.00

β Angle

90.00

γ Angle

153.69

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
21.48	4.1363	40.7	(2,-2,0)
23.63	3.7653	23.4	(1,0,0)
25.50	3.4929	32.7	(1,-1,1)
28.19	3.1661	1.7	(2,-1,0)
31.74	2.8194	27.1	(2,-2,1)
32.47	2.7575	5.8	(3,-3,0)
33.27	2.6930	68.8	(1,0,1)
35.71	2.5141	70.0	(3,-2,0)
36.74	2.4462	100.0	(2,-1,1)
40.21	2.2425	30.5	(3,-3,1)
42.95	2.1056	10.0	(3,-2,1)
43.77	2.0682	1.5	(4,-4,0)
47.00	1.9334	27.6	(1,1,0)
47.17	1.9266	27.3	(0,0,2)
50.06	1.8223	23.3	(4,-4,1)
51.12	1.7868	3.2	(4,-3,1)
52.23	1.7515	8.1	(3,-1,0)
52.39	1.7465	8.1	(2,-2,2)
53.42	1.7151	5.8	(1,0,2)
54.23	1.6915	9.1	(2,0,1)
55.33	1.6603	22.8	(5,-4,0)
55.54	1.6545	2.4	(5,-5,0)
57.83	1.5945	9.6	(3,-1,1)
58.29	1.5830	2.3	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.79291

eV/atom

Energy/atom

-6.08103

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7312

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

0.4536

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

128.819

GPa

G_VRH

63.787

GPa

Young's Modulus E

164.250

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.020

Vickers Hardness Est.

6.992

GPa

Ductility

Brittle

Anisotropy

0.280

Lame λ

86.294

GPa

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

0.7593

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2743

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2800

Homogeneous Poisson ν

0.2870

Debye Temperature

519.0

Sound Velocity

3,187.3

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (5)

aaadmvdz aaadsbno aaaeumbw aaafwxos aaafzyzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973633

Reference Citation

The crystal structure and related material properties of LuSi2Ni were obtained from the Materials Project database (MP-ID: mp-973633, 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_LuSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49554004
_cell_length_b   8.49554004
_cell_length_c   3.85326589
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.69156405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSi2Ni
_chemical_formula_sum   'Lu2 Si4 Ni2'
_cell_volume   123.25763430
_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
  Lu  Lu0  1  0.89457696  0.10542304  0.75000000  1.0
  Lu  Lu1  1  0.10542304  0.89457696  0.25000000  1.0
  Si  Si2  1  0.54019335  0.45980665  0.75000000  1.0
  Si  Si3  1  0.45980665  0.54019335  0.25000000  1.0
  Si  Si4  1  0.25004309  0.74995691  0.75000000  1.0
  Si  Si5  1  0.74995691  0.25004309  0.25000000  1.0
  Ni  Ni6  1  0.67422791  0.32577209  0.75000000  1.0
  Ni  Ni7  1  0.32577209  0.67422791  0.25000000  1.0

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