YbGa2Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972051 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YbGa2Pd

MP-ID

mp-972051

Elements

Sites

Density

9.8180

g/cm³

Volume

141.70

Å³

Cell a

5.4403

Cell b

5.4403

Cell c

6.5264

α Angle

90.00

β Angle

90.00

γ Angle

132.81

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
22.28	3.9910	13.9	(1,0,0)
22.44	3.9618	3.8	(1,-1,1)
26.17	3.4048	1.2	(1,0,1)
27.33	3.2632	19.9	(0,0,2)
35.54	2.5262	100.0	(1,0,2)
36.03	2.4927	15.4	(2,-2,0)
36.70	2.4490	99.4	(2,-1,1)
38.67	2.3287	35.3	(2,-2,1)
41.47	2.1775	44.2	(1,1,0)
44.10	2.0534	26.7	(2,-1,2)
45.49	1.9939	17.1	(1,-1,3)
45.81	1.9809	1.1	(2,-2,2)
47.61	1.9101	6.9	(1,0,3)
47.66	1.9083	1.2	(2,0,1)
50.38	1.8113	7.5	(1,1,2)
54.65	1.6794	10.3	(2,-1,3)
55.28	1.6618	1.8	(3,-3,0)
56.08	1.6399	8.5	(3,-1,0)
56.11	1.6391	11.0	(2,-2,3)
56.39	1.6316	9.6	(0,0,4)
57.20	1.6104	1.2	(3,-3,1)
57.99	1.5905	21.6	(3,-1,1)
58.21	1.5849	5.5	(3,-2,2)
61.39	1.5103	7.4	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.85524

eV/atom

Energy/atom

-21.44909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4491

eV/atom

Volume/atom

17.71

Å³

c/a Ratio

1.1996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3971

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.523

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (5)

aaadmhzx aaadsmmt aaaeulig aaafxihx aaahbakz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972051

Reference Citation

The crystal structure and related material properties of YbGa2Pd were obtained from the Materials Project database (MP-ID: mp-972051, 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…

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Raw CIF Data

# generated using pymatgen
data_YbGa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44027474
_cell_length_b   5.44027474
_cell_length_c   6.52636619
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.81100085
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbGa2Pd
_chemical_formula_sum   'Yb2 Ga4 Pd2'
_cell_volume   141.70072431
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.58677169  0.41322831  0.25000000  1.0
  Yb  Yb1  1  0.41322831  0.58677169  0.75000000  1.0
  Ga  Ga2  1  0.87267343  0.12732657  0.05338524  1.0
  Ga  Ga3  1  0.12732657  0.87267343  0.55338524  1.0
  Ga  Ga4  1  0.12732657  0.87267343  0.94661476  1.0
  Ga  Ga5  1  0.87267343  0.12732657  0.44661476  1.0
  Pd  Pd6  1  0.29830474  0.70169526  0.25000000  1.0
  Pd  Pd7  1  0.70169526  0.29830474  0.75000000  1.0

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