Gd3InN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637378 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Gd3InN

MP-ID

mp-637378

Elements

Sites

Density

8.6011

g/cm³

Volume

115.95

Å³

Cell a

4.8767

Cell b

4.8746

Cell c

4.8776

α Angle

90.02

β Angle

90.03

γ Angle

89.96

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
18.19	4.8775	3.4	(0,0,1)
18.19	4.8767	3.4	(1,0,0)
18.20	4.8746	3.4	(0,1,0)
31.77	2.8168	100.0	(1,1,-1)
31.79	2.8152	99.8	(1,1,1)
31.79	2.8149	99.8	(1,-1,-1)
31.80	2.8144	99.8	(1,-1,1)
36.86	2.4388	73.7	(0,0,2)
36.86	2.4384	73.7	(2,0,0)
36.88	2.4373	73.6	(0,2,0)
53.10	1.7248	25.5	(2,0,-2)
53.11	1.7244	25.5	(2,2,0)
53.12	1.7242	25.5	(0,2,-2)
53.13	1.7238	25.5	(2,0,2)
53.13	1.7237	25.5	(0,2,2)
53.15	1.7232	25.4	(2,-2,0)
63.21	1.4710	14.0	(1,1,-3)
63.22	1.4709	14.0	(3,1,-1)
63.23	1.4706	14.0	(1,-1,-3)
63.24	1.4704	13.9	(1,3,-1)
63.24	1.4704	13.9	(3,1,1)
63.25	1.4703	13.9	(1,-1,3)
63.25	1.4703	13.9	(1,1,3)
63.25	1.4703	13.9	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-1.09249

eV/atom

Energy/atom

-33.47217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4722

eV/atom

Volume/atom

23.19

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.8885

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.188780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.221%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7142

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.709

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Gd · 0.600

Related Tasks

Related computation task IDs (5)

aaadmqzk aaadrcde aaaelyvf aaaeupac aaafxhvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637378

Reference Citation

The crystal structure and related material properties of Gd3InN were obtained from the Materials Project database (MP-ID: mp-637378, 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_Gd3InN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87670412
_cell_length_b   4.87457709
_cell_length_c   4.87754524
_cell_angle_alpha   90.01681822
_cell_angle_beta   90.03453621
_cell_angle_gamma   89.95861864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3InN
_chemical_formula_sum   'Gd3 In1 N1'
_cell_volume   115.94831604
_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
  Gd  Gd0  1  0.50000169  0.99999948  0.50002066  1.0
  Gd  Gd1  1  0.99999908  0.49999515  0.49997473  1.0
  Gd  Gd2  1  0.49999915  0.49999937  0.99999891  1.0
  In  In3  1  0.00000419  0.00000245  0.00000571  1.0
  N  N4  1  0.49999690  0.50000456  0.49999999  1.0

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