GdSiAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079690 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

GdSiAg

MP-ID

mp-1079690

Elements

Sites

Density

7.9467

g/cm³

Volume

183.80

Å³

Cell a

7.0817

Cell b

7.0738

Cell c

4.2352

α Angle

90.00

β Angle

90.00

γ Angle

119.96

Space Group

P-62m

Point Group

-6m2

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
20.98	4.2352	2.5	(0,0,0,1)
25.15	3.5408	17.8	(2,-1,-1,0)
25.18	3.5369	9.0	(1,-2,1,0)
25.56	3.4854	10.2	(1,0,-1,1)
25.57	3.4841	20.3	(1,-1,0,1)
29.11	3.0676	5.1	(2,0,-2,0)
29.14	3.0642	5.0	(0,2,-2,0)
29.14	3.0642	5.0	(2,-2,0,0)
32.97	2.7165	100.0	(2,-1,-1,1)
33.00	2.7147	49.9	(1,-2,1,1)
36.16	2.4844	33.4	(2,0,-2,1)
36.18	2.4826	66.5	(2,-2,0,1)
38.84	2.3185	26.0	(3,-1,-2,0)
38.86	2.3174	26.0	(3,-2,-1,0)
38.89	2.3156	25.9	(2,-3,1,0)
42.70	2.1176	35.2	(0,0,0,2)
44.29	2.0451	4.7	(3,0,-3,0)
44.34	2.0428	4.7	(0,3,-3,0)
44.34	2.0428	4.7	(3,-3,0,0)
44.55	2.0337	2.0	(3,-1,-2,1)
44.57	2.0330	1.9	(3,-2,-1,1)
44.60	2.0317	2.0	(2,-3,1,1)
50.20	1.8174	5.7	(2,-1,-1,2)
50.21	1.8169	2.9	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.57966

eV/atom

Energy/atom

-8.02778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0974

eV/atom

Volume/atom

20.42

Å³

c/a Ratio

0.5981

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0731

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.038480

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

0.333

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

0.3753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.556%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3373

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.560

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)

aaadneiy aaadszyv aaaemhve aaaeubin aaafcpnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079690

Reference Citation

The crystal structure and related material properties of GdSiAg were obtained from the Materials Project database (MP-ID: mp-1079690, 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_GdSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08168627
_cell_length_b   7.07376308
_cell_length_c   4.23518538
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96298957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdSiAg
_chemical_formula_sum   'Gd3 Si3 Ag3'
_cell_volume   183.80278821
_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  0.00000000  0.41737974  0.50000000  1.0
  Gd  Gd1  1  0.58227872  0.58226140  0.50000000  1.0
  Gd  Gd2  1  0.41772128  0.99998268  0.50000000  1.0
  Si  Si3  1  0.33307395  0.66662441  0.00000000  1.0
  Si  Si4  1  0.66692605  0.33354946  0.00000000  1.0
  Si  Si5  1  0.00000000  0.00009383  0.50000000  1.0
  Ag  Ag6  1  0.00000000  0.75116926  0.00000000  1.0
  Ag  Ag7  1  0.24877851  0.24885936  -0.00000000  1.0
  Ag  Ag8  1  0.75122149  0.00008085  -0.00000000  1.0

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