GdAs2Pd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-662714 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

GdAs2Pd3

MP-ID

mp-662714

Elements

Sites

Density

10.2850

g/cm³

Volume

303.38

Å³

Cell a

8.4069

Cell b

8.4069

Cell c

9.7498

α Angle

72.63

β Angle

72.63

γ Angle

27.56

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
9.53	9.2780	1.6	(0,0,1)
12.41	7.1329	1.6	(1,1,1)
16.99	5.2194	2.2	(1,1,-1)
21.92	4.0548	1.2	(2,2,1)
24.97	3.5664	1.2	(2,2,2)
27.57	3.2353	2.3	(1,1,3)
28.00	3.1871	3.8	(2,1,1)
28.87	3.0927	4.0	(0,0,3)
31.05	2.8806	18.1	(2,1,2)
31.17	2.8690	3.9	(1,0,-2)
31.51	2.8395	27.1	(2,1,-1)
32.92	2.7205	3.8	(3,3,1)
34.07	2.6317	1.5	(3,3,2)
34.35	2.6109	2.8	(1,1,-3)
34.36	2.6097	11.1	(2,2,-2)
34.63	2.5899	16.3	(3,3,0)
35.48	2.5304	42.4	(3,2,1)
35.72	2.5137	100.0	(1,0,3)
36.60	2.4553	12.2	(3,2,0)
36.88	2.4374	1.0	(1,1,4)
37.03	2.4274	23.1	(3,2,2)
37.26	2.4135	14.1	(2,1,-2)
37.84	2.3776	7.0	(3,3,3)
38.60	2.3323	4.0	(1,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.82123

eV/atom

Energy/atom

-24.43681

eV/atom

Energy above Hull

0.0037

eV/atom

Uncorrected Energy

-7.2394

eV/atom

Volume/atom

16.85

Å³

c/a Ratio

1.1597

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9417

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.6043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.835%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3698

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.450

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.462

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (4)

aaadnnjf aaadrmen aaadyyxz aaaetpny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-662714

Reference Citation

The crystal structure and related material properties of GdAs2Pd3 were obtained from the Materials Project database (MP-ID: mp-662714, 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_GdAs2Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40691524
_cell_length_b   8.40691524
_cell_length_c   9.74983798
_cell_angle_alpha   72.63315483
_cell_angle_beta   72.63315483
_cell_angle_gamma   27.55863053
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdAs2Pd3
_chemical_formula_sum   'Gd3 As6 Pd9'
_cell_volume   303.37812440
_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  0.84490000  0.84490000  0.70152900  1.0
  Gd  Gd1  1  0.00000000  0.00000000  0.00000000  1.0
  Gd  Gd2  1  0.15510000  0.15510000  0.29847100  1.0
  As  As3  1  0.63615500  0.63615500  0.54546300  1.0
  As  As4  1  0.46036400  0.46036400  0.78661800  1.0
  As  As5  1  0.19907600  0.19907600  0.86788300  1.0
  As  As6  1  0.36384500  0.36384500  0.45453700  1.0
  As  As7  1  0.80092400  0.80092400  0.13211700  1.0
  As  As8  1  0.53963600  0.53963600  0.21338200  1.0
  Pd  Pd9  1  0.31974900  0.31974900  0.96720900  1.0
  Pd  Pd10  1  0.04298000  0.04298000  0.66891500  1.0
  Pd  Pd11  1  0.77863600  0.77863600  0.39088500  1.0
  Pd  Pd12  1  0.68025100  0.68025100  0.03279100  1.0
  Pd  Pd13  1  0.62168700  0.62168700  0.80176100  1.0
  Pd  Pd14  1  0.37831300  0.37831300  0.19823900  1.0
  Pd  Pd15  1  0.95702000  0.95702000  0.33108500  1.0
  Pd  Pd16  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd17  1  0.22136400  0.22136400  0.60911500  1.0

Get direct link