YbPr(Ga3Pd)2

高熵材料 HEA

MP-ID: mp-3250812 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbPr(Ga3Pd)2

MP-ID

mp-3250812

Elements

Sites

Density

8.2938

g/cm³

Volume

189.23

Å³

Cell a

6.0445

Cell b

6.0445

Cell c

5.7576

α Angle

90.00

β Angle

90.00

γ Angle

115.90

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
16.30	5.4374	4.4	(0,1,-1,0)
16.30	5.4374	4.4	(1,0,-1,0)
22.49	3.9532	3.8	(1,0,-1,1)
27.81	3.2076	27.5	(1,1,-2,0)
29.63	3.0148	1.2	(1,-2,1,0)
29.63	3.0148	1.2	(2,-1,-1,0)
31.07	2.8788	17.7	(0,0,0,2)
32.95	2.7187	32.2	(0,2,-2,0)
32.95	2.7187	32.2	(2,0,-2,0)
33.55	2.6708	100.0	(2,-1,-1,1)
35.03	2.5616	9.4	(2,-2,0,0)
35.28	2.5442	8.0	(0,1,-1,2)
35.28	2.5442	8.0	(1,0,-1,2)
35.78	2.5097	57.2	(1,-1,0,2)
38.46	2.3404	25.9	(2,-2,0,1)
42.18	2.1425	92.7	(1,1,-2,2)
43.22	2.0933	10.9	(2,1,-3,0)
45.31	2.0016	2.3	(1,-3,2,0)
45.31	2.0016	2.3	(3,-1,-2,0)
46.52	1.9521	1.7	(3,-2,-1,0)
47.51	1.9137	5.1	(2,-2,0,2)
48.13	1.8906	27.1	(3,-1,-2,1)
49.29	1.8487	15.4	(3,-2,-1,1)
52.96	1.7288	13.6	(0,3,-3,1)

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Energy Properties

Formation Energy/atom

-0.72448

eV/atom

Energy/atom

-18.77557

eV/atom

Energy above Hull

0.0089

eV/atom

Uncorrected Energy

-18.7756

eV/atom

Volume/atom

18.92

Å³

c/a Ratio

0.9525

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.5857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3512

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.022

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250812

Reference Citation

The crystal structure and related material properties of YbPr(Ga3Pd)2 were obtained from the Materials Project database (MP-ID: mp-3250812, 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_YbPr(Ga3Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04446456
_cell_length_b   6.04446536
_cell_length_c   5.75755426
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.89930630
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPr(Ga3Pd)2
_chemical_formula_sum   'Yb1 Pr1 Ga6 Pd2'
_cell_volume   189.22799385
_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
  Yb  Yb0  1  0.22691798  0.77308202  0.75000000  1.0
  Pr  Pr1  1  0.77006431  0.22993569  0.25000000  1.0
  Ga  Ga2  1  0.66481423  0.33518577  0.75000000  1.0
  Ga  Ga3  1  0.33458088  0.66541912  0.25000000  1.0
  Ga  Ga4  1  0.71402985  0.71361257  0.00021059  1.0
  Ga  Ga5  1  0.71402985  0.71361257  0.49978941  1.0
  Ga  Ga6  1  0.28638743  0.28597015  0.00021059  1.0
  Ga  Ga7  1  0.28638743  0.28597015  0.49978941  1.0
  Pd  Pd8  1  0.90657958  0.09342042  0.75000000  1.0
  Pd  Pd9  1  0.09620545  0.90379455  0.25000000  1.0

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