Gd2Al6Si4Pt

High-Entropy Materials HEA

MP-ID: mp-637030 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Gd2Al6Si4Pt

MP-ID

mp-637030

Elements

Sites

Density

5.1015

g/cm³

Volume

255.13

Å³

Cell a

17.1802

Cell b

17.1802

Cell c

17.1802

α Angle

13.91

β Angle

13.91

γ Angle

13.91

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
5.19	17.0114	38.8	(1,1,1)
15.63	5.6705	55.2	(3,3,3)
20.89	4.2529	12.9	(4,4,4)
24.95	3.5685	39.3	(1,1,0)
25.69	3.4682	10.7	(2,1,1)
26.22	3.3983	21.3	(2,1,2)
26.22	3.3983	10.7	(2,2,1)
27.61	3.2308	100.0	(3,2,2)
28.44	3.1378	9.3	(3,3,2)
31.43	2.8461	7.0	(4,4,3)
31.56	2.8352	5.7	(6,6,6)
33.76	2.6549	1.5	(5,4,4)
35.01	2.5629	27.7	(5,5,4)
36.99	2.4302	12.4	(7,7,7)
37.66	2.3885	55.4	(6,5,5)
41.95	2.1537	7.5	(7,6,6)
42.51	2.1264	1.1	(8,8,8)
43.49	2.0807	58.8	(1,0,-1)
43.83	2.0653	1.9	(2,1,0)
46.49	1.9534	22.3	(4,3,2)
46.56	1.9506	1.3	(8,7,7)
48.16	1.8895	25.1	(8,8,7)
48.72	1.8690	8.7	(5,4,3)
50.79	1.7975	4.0	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.52773

eV/atom

Energy/atom

-6.55835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.5584

eV/atom

Volume/atom

19.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9795

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.308

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.4088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2833

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.098

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaduqpd aaaefngd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637030

Reference Citation

The crystal structure and related material properties of Gd2Al6Si4Pt were obtained from the Materials Project database (MP-ID: mp-637030, 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_Gd2Al6Si4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.18022257
_cell_length_b   17.18022257
_cell_length_c   17.18022252
_cell_angle_alpha   13.91258598
_cell_angle_beta   13.91258598
_cell_angle_gamma   13.91258656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Al6Si4Pt
_chemical_formula_sum   'Gd2 Al6 Si4 Pt1'
_cell_volume   255.13119675
_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  0.43362500  0.43362500  0.43362500  1.0
  Gd  Gd1  1  0.56637500  0.56637500  0.56637500  1.0
  Al  Al2  1  0.68162600  0.68162600  0.68162600  1.0
  Al  Al3  1  0.95035300  0.95035300  0.95035300  1.0
  Al  Al4  1  0.04964700  0.04964700  0.04964700  1.0
  Al  Al5  1  0.31837400  0.31837400  0.31837400  1.0
  Al  Al6  1  0.18513200  0.18513200  0.18513200  1.0
  Al  Al7  1  0.81486800  0.81486800  0.81486800  1.0
  Si  Si8  1  0.13524000  0.13524000  0.13524000  1.0
  Si  Si9  1  0.73347900  0.73347900  0.73347900  1.0
  Si  Si10  1  0.86476000  0.86476000  0.86476000  1.0
  Si  Si11  1  0.26652100  0.26652100  0.26652100  1.0
  Pt  Pt12  1  0.00000000  0.00000000  0.00000000  1.0

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