GdTlPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30692 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

GdTlPd

MP-ID

mp-30692

Elements

Sites

Density

11.4369

g/cm³

Volume

203.87

Å³

Cell a

7.8102

Cell b

7.8101

Cell c

3.8593

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
13.09	6.7639	1.4	(1,0,-1,0)
13.09	6.7638	2.9	(1,-1,0,0)
22.77	3.9051	4.7	(2,-1,-1,0)
22.77	3.9051	2.4	(1,-2,1,0)
23.05	3.8593	6.0	(0,0,0,1)
32.62	2.7450	100.0	(2,-1,-1,1)
32.62	2.7450	50.0	(1,-2,1,1)
35.10	2.5565	25.3	(3,-1,-2,0)
35.10	2.5565	12.7	(3,-2,-1,0)
35.10	2.5565	12.7	(1,2,-3,0)
35.10	2.5565	25.4	(2,-3,1,0)
35.29	2.5435	32.0	(2,0,-2,1)
35.29	2.5435	64.1	(2,-2,0,1)
39.99	2.2546	18.6	(3,0,-3,0)
39.99	2.2546	37.2	(3,-3,0,0)
42.41	2.1313	11.8	(3,-1,-2,1)
42.41	2.1313	11.8	(3,-2,-1,1)
42.41	2.1313	11.8	(2,-3,1,1)
46.66	1.9468	1.1	(3,0,-3,1)
46.66	1.9467	2.2	(3,-3,0,1)
47.10	1.9297	30.3	(0,0,0,2)
48.53	1.8760	4.7	(4,-1,-3,0)
48.53	1.8759	4.7	(4,-3,-1,0)
48.53	1.8759	4.7	(3,-4,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.69182

eV/atom

Energy/atom

-40.53741

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.5374

eV/atom

Volume/atom

22.65

Å³

c/a Ratio

0.4941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.4372

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.110050

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

0.2706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.318%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4100

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.896

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.333

Related Tasks

Related computation task IDs (5)

aaadnewt aaadrmia aaaektup aaaeucts aaafivyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30692

Reference Citation

The crystal structure and related material properties of GdTlPd were obtained from the Materials Project database (MP-ID: mp-30692, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_GdTlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81019470
_cell_length_b   7.81011831
_cell_length_c   3.85929399
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99967847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdTlPd
_chemical_formula_sum   'Gd3 Tl3 Pd3'
_cell_volume   203.87284106
_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  0.59639003  1.00001095  0.50000000  1.0
  Gd  Gd1  1  0.40360997  0.40362092  0.50000000  1.0
  Gd  Gd2  1  0.00000000  0.59639529  0.50000000  1.0
  Tl  Tl3  1  0.26439475  0.00002744  0.00000000  1.0
  Tl  Tl4  1  0.73560525  0.73563269  0.00000000  1.0
  Tl  Tl5  1  0.00000000  0.26436169  0.00000000  1.0
  Pd  Pd6  1  0.33331455  0.66665791  0.00000000  1.0
  Pd  Pd7  1  0.66668545  0.33334336  0.00000000  1.0
  Pd  Pd8  1  0.00000000  0.99994974  0.50000000  1.0

Get direct link