Y3Er(SiNi2)4

High-Entropy Materials HEA

MP-ID: mp-3292952 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y3Er(SiNi2)4

MP-ID

mp-3292952

Elements

Sites

Density

7.0577

g/cm³

Volume

239.01

Å³

Cell a

5.3995

Cell b

6.3082

Cell c

7.0172

α Angle

90.00

β Angle

89.96

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.61	7.0172	11.2	(0,0,1)
14.04	6.3082	8.4	(0,1,0)
16.42	5.3995	6.4	(1,0,0)
18.92	4.6913	8.3	(0,1,1)
20.75	4.2809	2.0	(1,0,1)
20.76	4.2778	3.3	(1,0,-1)
21.66	4.1020	31.9	(1,1,0)
25.14	3.5422	10.0	(1,1,1)
25.39	3.5086	6.8	(0,0,2)
28.30	3.1541	8.0	(0,2,0)
29.12	3.0662	27.2	(0,1,2)
30.39	2.9410	1.6	(1,0,-2)
31.09	2.8768	2.4	(0,2,1)
32.89	2.7235	2.0	(1,2,0)
33.18	2.6998	1.3	(2,0,0)
33.60	2.6671	53.4	(1,1,2)
33.62	2.6656	60.8	(1,1,-2)
35.35	2.5393	48.4	(1,2,1)
35.36	2.5386	43.0	(1,2,-1)
35.62	2.5204	25.7	(2,0,1)
35.64	2.5191	33.1	(2,0,-1)
36.19	2.4820	1.7	(2,1,0)
38.38	2.3456	100.0	(0,2,2)
38.46	2.3405	86.4	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.72083

eV/atom

Energy/atom

-14.83427

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8343

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

1.2996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.4362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2952

smaller = more stable mixing

VEC

7.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292952

Reference Citation

The crystal structure and related material properties of Y3Er(SiNi2)4 were obtained from the Materials Project database (MP-ID: mp-3292952, 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_Y3Er(SiNi2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39952504
_cell_length_b   6.30814511
_cell_length_c   7.01722077
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.95697046
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Er(SiNi2)4
_chemical_formula_sum   'Y3 Er1 Si4 Ni8'
_cell_volume   239.01340150
_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
  Y  Y0  1  0.14991415  0.75000000  0.53122980  1.0
  Y  Y1  1  0.65003447  0.25000000  0.96875289  1.0
  Y  Y2  1  0.84863700  0.25000000  0.46875344  1.0
  Er  Er3  1  0.34716164  0.75000000  0.03125618  1.0
  Si  Si4  1  0.65047549  0.75000000  0.37315397  1.0
  Si  Si5  1  0.84801667  0.75000000  0.87597923  1.0
  Si  Si6  1  0.34845185  0.25000000  0.62465442  1.0
  Si  Si7  1  0.15082136  0.25000000  0.12531012  1.0
  Ni  Ni8  1  0.91273596  0.55837204  0.16863325  1.0
  Ni  Ni9  1  0.58781735  0.94152837  0.67012001  1.0
  Ni  Ni10  1  0.09213520  0.05700367  0.83255508  1.0
  Ni  Ni11  1  0.41055418  0.44271643  0.32914663  1.0
  Ni  Ni12  1  0.09213520  0.44299633  0.83255508  1.0
  Ni  Ni13  1  0.41055418  0.05728357  0.32914663  1.0
  Ni  Ni14  1  0.91273596  0.94162796  0.16863325  1.0
  Ni  Ni15  1  0.58781735  0.55847163  0.67012001  1.0

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