GdSI

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080544 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

GdSI

MP-ID

mp-1080544

Elements

Sites

Density

4.6111

g/cm³

Volume

341.63

Å³

Cell a

9.4244

Cell b

9.4244

Cell c

4.4413

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
10.84	8.1618	38.6	(1,0,-1,0)
18.83	4.7122	24.8	(2,-1,-1,0)
19.99	4.4413	3.3	(0,0,0,1)
21.78	4.0809	23.4	(2,0,-2,0)
22.80	3.9011	23.5	(1,0,-1,1)
27.60	3.2320	1.4	(2,-1,-1,1)
29.73	3.0050	100.0	(2,0,-2,1)
32.92	2.7206	9.9	(3,0,-3,0)
35.43	2.5337	19.8	(3,-1,-2,1)
38.20	2.3561	34.1	(4,-2,-2,0)
38.82	2.3199	8.7	(3,0,-3,1)
39.82	2.2637	1.4	(3,1,-4,0)
39.82	2.2637	2.8	(4,-1,-3,0)
40.63	2.2206	12.7	(0,0,0,2)
42.17	2.1428	3.0	(1,0,-1,2)
43.48	2.0814	3.9	(4,-2,-2,1)
44.40	2.0405	5.1	(4,0,-4,0)
44.95	2.0168	3.1	(4,-1,-3,1)
45.14	2.0088	5.0	(2,-1,-1,2)
46.56	1.9506	6.7	(2,0,-2,2)
48.63	1.8725	8.0	(5,-2,-3,0)
49.14	1.8541	20.1	(4,0,-4,1)
51.30	1.7811	2.7	(5,-1,-4,0)
53.08	1.7254	5.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.61303

eV/atom

Energy/atom

-8.19221

eV/atom

Energy above Hull

0.5026

eV/atom

Uncorrected Energy

-7.8982

eV/atom

Volume/atom

37.96

Å³

c/a Ratio

0.4713

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061470

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

0.1483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6702

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.450

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.150

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.333

Related Tasks

Related computation task IDs (2)

aaadumdr aaaeayaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080544

Reference Citation

The crystal structure and related material properties of GdSI were obtained from the Materials Project database (MP-ID: mp-1080544, 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_GdSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42444184
_cell_length_b   9.42444184
_cell_length_c   4.44128200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdSI
_chemical_formula_sum   'Gd3 S3 I3'
_cell_volume   341.62548668
_cell_formula_units_Z   3
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  0.33866100  0.16933100  0.50000000  1.0
  Gd  Gd1  1  0.83066900  0.66133900  0.50000000  1.0
  Gd  Gd2  1  0.83066900  0.16933100  0.50000000  1.0
  S  S3  1  0.13616700  0.86383300  0.50000000  1.0
  S  S4  1  0.72766500  0.86383300  0.50000000  1.0
  S  S5  1  0.13616700  0.27233500  0.50000000  1.0
  I  I6  1  0.95489100  0.47744600  0.00000000  1.0
  I  I7  1  0.52255400  0.04510900  0.00000000  1.0
  I  I8  1  0.52255400  0.47744600  0.00000000  1.0

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