GdZnIn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018711 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GdZnIn

MP-ID

mp-1018711

Elements

Sites

Density

8.1515

g/cm³

Volume

137.50

Å³

Cell a

4.6929

Cell b

4.6931

Cell c

7.2087

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.87	4.0644	6.5	(0,1,-1,0)
21.87	4.0642	13.0	(1,0,-1,0)
24.70	3.6043	1.6	(0,0,0,2)
25.15	3.5404	2.0	(0,1,-1,-1)
25.15	3.5404	2.0	(0,1,-1,1)
25.15	3.5403	4.0	(1,0,-1,-1)
25.15	3.5403	4.0	(1,0,-1,1)
33.22	2.6967	39.0	(0,1,-1,-2)
33.22	2.6967	39.0	(0,1,-1,2)
33.22	2.6967	78.0	(1,0,-1,-2)
33.22	2.6966	77.9	(1,0,-1,2)
38.36	2.3465	100.0	(1,1,-2,0)
38.36	2.3464	50.0	(2,-1,-1,0)
44.59	2.0322	1.0	(0,2,-2,0)
44.59	2.0321	2.1	(2,0,-2,0)
50.65	1.8022	22.2	(0,0,0,4)
51.63	1.7702	11.1	(0,2,-2,-2)
51.63	1.7702	11.1	(0,2,-2,2)
51.64	1.7702	22.1	(2,0,-2,-2)
51.64	1.7702	22.2	(2,0,-2,2)
55.80	1.6475	1.1	(1,0,-1,-4)
55.80	1.6475	1.1	(1,0,-1,4)
65.28	1.4293	20.3	(1,1,-2,-4)
65.28	1.4293	20.3	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

-0.52273

eV/atom

Energy/atom

-25.48480

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4848

eV/atom

Volume/atom

22.92

Å³

c/a Ratio

1.5361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.1050

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.109860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3387

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.076%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2485

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.336

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkqi aaadrcai aaaelxaw aaaeujxo aaafiefs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018711

Reference Citation

The crystal structure and related material properties of GdZnIn were obtained from the Materials Project database (MP-ID: mp-1018711, 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_GdZnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69286662
_cell_length_b   4.69307701
_cell_length_c   7.20864898
_cell_angle_alpha   90.00051129
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99851702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdZnIn
_chemical_formula_sum   'Gd2 Zn2 In2'
_cell_volume   137.49499573
_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  0.99999927  0.99999954  0.49999550  1.0
  Gd  Gd1  1  -0.00000028  0.00000043  0.00000078  1.0
  Zn  Zn2  1  0.33336935  0.66673869  0.75008893  1.0
  Zn  Zn3  1  0.66662979  0.33325958  0.24993299  1.0
  In  In4  1  0.33332169  0.66664338  0.24990876  1.0
  In  In5  1  0.66667918  0.33335837  0.75007504  1.0

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