Yb8Ga(CuPd7)3

High-Entropy Materials HEA

MP-ID: mp-3294511 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Yb8Ga(CuPd7)3

MP-ID

mp-3294511

Elements

Sites

Density

11.9333

g/cm³

Volume

539.84

Å³

Cell a

8.1425

Cell b

8.1425

Cell c

8.1425

α Angle

89.98

β Angle

89.98

γ Angle

90.02

Space Group

Point Group

Crystal System

Trigonal

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
21.83	4.0712	5.3	(2,0,0)
31.06	2.8793	6.6	(2,0,2)
31.07	2.8783	6.4	(2,2,0)
33.00	2.7142	2.0	(2,2,1)
34.84	2.5751	1.6	(3,0,1)
34.85	2.5746	1.2	(3,1,0)
38.29	2.3508	100.0	(2,2,2)
38.31	2.3497	33.9	(2,2,-2)
39.91	2.2587	1.8	(3,0,2)
39.93	2.2580	1.7	(3,2,0)
44.51	2.0356	69.2	(4,0,0)
45.95	1.9752	1.1	(3,-2,2)
45.95	1.9750	2.7	(3,2,2)
45.97	1.9742	1.0	(3,2,-2)
50.09	1.8210	2.6	(4,0,2)
50.11	1.8205	2.6	(4,2,0)
55.27	1.6622	1.7	(4,2,2)
64.76	1.4396	19.8	(4,0,4)
64.78	1.4392	20.2	(4,4,0)
69.22	1.3573	1.6	(4,2,4)
73.56	1.2876	2.2	(6,0,2)
73.58	1.2873	2.2	(6,2,0)
77.80	1.2277	10.1	(6,-2,2)
77.81	1.2276	20.3	(6,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.90829

eV/atom

Energy/atom

-25.70792

eV/atom

Energy above Hull

0.0029

eV/atom

Uncorrected Energy

-25.7079

eV/atom

Volume/atom

16.36

Å³

c/a Ratio

1.0000

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

Pd · 0.636

Element Family

4d-TM

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9551

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9407

J/mol·K

Ω Parameter

2.3679

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.679%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4611

smaller = more stable mixing

VEC

10.848

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.238

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6890

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294511

Reference Citation

The crystal structure and related material properties of Yb8Ga(CuPd7)3 were obtained from the Materials Project database (MP-ID: mp-3294511, 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_Yb8Ga(CuPd7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14245128
_cell_length_b   8.14245128
_cell_length_c   8.14245128
_cell_angle_alpha   89.98056015
_cell_angle_beta   89.98056015
_cell_angle_gamma   90.01943985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb8Ga(CuPd7)3
_chemical_formula_sum   'Yb8 Ga1 Cu3 Pd21'
_cell_volume   539.84045957
_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  0.25436673  0.25436673  0.74563327  1.0
  Yb  Yb1  1  0.24999092  0.74389872  0.24653354  1.0
  Yb  Yb2  1  0.75346646  0.24999092  0.25610128  1.0
  Yb  Yb3  1  0.74389872  0.75346646  0.75000908  1.0
  Yb  Yb4  1  0.75105052  0.75105052  0.24894948  1.0
  Yb  Yb5  1  0.74645400  0.24743628  0.74288849  1.0
  Yb  Yb6  1  0.25711151  0.74645400  0.75256372  1.0
  Yb  Yb7  1  0.24743628  0.25711151  0.25354600  1.0
  Ga  Ga8  1  0.99196963  0.99196963  0.00803037  1.0
  Cu  Cu9  1  0.99676331  0.49718113  0.73136049  1.0
  Cu  Cu10  1  0.49718113  0.26863951  0.00323669  1.0
  Cu  Cu11  1  0.26863951  0.99676331  0.50281887  1.0
  Pd  Pd12  1  0.50198743  0.49582119  0.74792991  1.0
  Pd  Pd13  1  0.49582119  0.25207009  0.49801257  1.0
  Pd  Pd14  1  0.25207009  0.50198743  0.50417881  1.0
  Pd  Pd15  1  0.50219446  0.49594649  0.25206293  1.0
  Pd  Pd16  1  0.49594649  0.74793707  0.49780554  1.0
  Pd  Pd17  1  0.74793707  0.50219446  0.50405351  1.0
  Pd  Pd18  1  0.01533429  0.99951473  0.70857242  1.0
  Pd  Pd19  1  0.99951473  0.29142758  0.98466571  1.0
  Pd  Pd20  1  0.29142758  0.01533429  0.00048527  1.0
  Pd  Pd21  1  0.01738673  0.99925868  0.30615384  1.0
  Pd  Pd22  1  0.99925868  0.69384616  0.98261327  1.0
  Pd  Pd23  1  0.69384616  0.01738673  0.00074132  1.0
  Pd  Pd24  1  0.00245816  0.26593556  0.50783585  1.0
  Pd  Pd25  1  0.49216415  0.00245816  0.73406444  1.0
  Pd  Pd26  1  0.26593556  0.49216415  0.99754184  1.0
  Pd  Pd27  1  0.99753670  0.50004178  0.25612718  1.0
  Pd  Pd28  1  0.50004178  0.74387282  0.00246330  1.0
  Pd  Pd29  1  0.00244924  0.73336213  0.50887315  1.0
  Pd  Pd30  1  0.49112685  0.00244924  0.26663787  1.0
  Pd  Pd31  1  0.74387282  0.99753670  0.49995822  1.0
  Pd  Pd32  1  0.73336213  0.49112685  0.99755076  1.0

Get direct link