Gd(AlSi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8651 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Gd(AlSi)2

MP-ID

mp-8651

Elements

Sites

Density

4.3846

g/cm³

Volume

101.26

Å³

Cell a

4.1858

Cell b

4.1858

Cell c

6.6737

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
13.27	6.6737	39.0	(0,0,0,1)
24.56	3.6250	21.2	(1,0,-1,0)
26.72	3.3369	4.4	(0,0,0,2)
28.01	3.1854	100.0	(1,0,-1,1)
36.60	2.4551	19.8	(0,1,-1,2)
36.60	2.4551	39.6	(1,0,-1,2)
40.55	2.2246	9.5	(0,0,0,3)
43.23	2.0929	35.3	(2,-1,-1,0)
45.42	1.9970	12.0	(2,-1,-1,1)
47.98	1.8960	15.0	(1,0,-1,3)
50.34	1.8125	3.3	(2,0,-2,0)
51.55	1.7730	4.8	(2,-1,-1,2)
52.30	1.7491	5.9	(0,2,-2,1)
52.30	1.7491	11.8	(2,0,-2,1)
55.04	1.6684	2.1	(0,0,0,4)
57.90	1.5927	5.2	(0,2,-2,2)
57.90	1.5927	10.4	(2,0,-2,2)
60.76	1.5243	17.2	(2,-1,-1,3)
61.15	1.5156	8.5	(1,0,-1,4)
66.55	1.4052	5.6	(2,0,-2,3)
68.48	1.3701	1.7	(3,-1,-2,0)
70.12	1.3421	14.6	(3,-1,-2,1)
72.44	1.3046	5.6	(2,-1,-1,4)
74.93	1.2674	14.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.36411

eV/atom

Energy/atom

-6.84769

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2901

eV/atom

Volume/atom

20.25

Å³

c/a Ratio

1.5944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3325

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.072410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4151

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2571

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.844

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Al-rich Multi-Component

Matrix Element

Al · 0.400

Related Tasks

Related computation task IDs (5)

aaadmkml aaadslxs aaaegotv aaaeulie aaafwwzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8651

Reference Citation

The crystal structure and related material properties of Gd(AlSi)2 were obtained from the Materials Project database (MP-ID: mp-8651, 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_Gd(AlSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18578565
_cell_length_b   4.18578588
_cell_length_c   6.67370775
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(AlSi)2
_chemical_formula_sum   'Gd1 Al2 Si2'
_cell_volume   101.26323959
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.66666700  0.33333300  0.35851592  1.0
  Al  Al2  1  0.33333300  0.66666700  0.64148408  1.0
  Si  Si3  1  0.66666700  0.33333300  0.73684533  1.0
  Si  Si4  1  0.33333300  0.66666700  0.26315467  1.0

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