GdSi2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079677 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

GdSi2Ni

MP-ID

mp-1079677

Elements

Sites

Density

6.8942

g/cm³

Volume

131.08

Å³

Cell a

8.4121

Cell b

8.4121

Cell c

3.9765

α Angle

90.00

β Angle

90.00

γ Angle

152.24

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
10.83	8.1664	1.6	(1,-1,0)
21.77	4.0832	32.5	(2,-2,0)
22.69	3.9187	21.5	(1,0,0)
24.91	3.5752	30.2	(1,-1,1)
27.51	3.2425	1.6	(2,-1,0)
31.40	2.8488	28.2	(2,-2,1)
32.07	2.7911	79.2	(1,0,1)
32.90	2.7221	5.0	(3,-3,0)
35.35	2.5393	76.8	(3,-2,0)
35.73	2.5130	100.0	(2,-1,1)
40.14	2.2462	37.5	(3,-3,1)
42.23	2.1401	10.6	(3,-2,1)
44.37	2.0416	1.0	(4,-4,0)
44.91	2.0183	33.2	(1,1,0)
45.63	1.9883	31.7	(0,0,2)
50.23	1.8162	19.3	(4,-4,1)
50.44	1.8093	7.4	(3,-1,0)
50.69	1.8010	1.6	(4,-3,1)
51.10	1.7876	7.2	(2,-2,2)
51.54	1.7731	5.3	(1,0,2)
52.03	1.7576	8.8	(2,0,1)
55.52	1.6552	21.8	(5,-4,0)
55.82	1.6469	10.8	(3,-1,1)
56.33	1.6333	2.7	(5,-5,0)

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Energy Properties

Formation Energy/atom

-0.82149

eV/atom

Energy/atom

-8.49822

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0753

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

0.4727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.2310

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.108570

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

0.3171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.646%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3046

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.568

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)

aaadmnmx aaadrbgw aaaemepb aaaeujsu aaafjkgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079677

Reference Citation

The crystal structure and related material properties of GdSi2Ni were obtained from the Materials Project database (MP-ID: mp-1079677, 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_GdSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41211969
_cell_length_b   8.41211969
_cell_length_c   3.97649394
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.23562955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdSi2Ni
_chemical_formula_sum   'Gd2 Si4 Ni2'
_cell_volume   131.08249479
_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
  Gd  Gd0  1  0.89363807  0.10636193  0.75000000  1.0
  Gd  Gd1  1  0.10636193  0.89363807  0.25000000  1.0
  Si  Si2  1  0.54064937  0.45935063  0.75000000  1.0
  Si  Si3  1  0.45935063  0.54064937  0.25000000  1.0
  Si  Si4  1  0.24980478  0.75019522  0.75000000  1.0
  Si  Si5  1  0.75019522  0.24980478  0.25000000  1.0
  Ni  Ni6  1  0.67926874  0.32073126  0.75000000  1.0
  Ni  Ni7  1  0.32073126  0.67926874  0.25000000  1.0

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