YbEr7SiPd24

High-Entropy Materials HEA

MP-ID: mp-3293756 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

YbEr7SiPd24

MP-ID

mp-3293756

Elements

Sites

Density

11.7752

g/cm³

Volume

553.65

Å³

Cell a

8.2113

Cell b

8.2113

Cell c

8.2113

α Angle

90.03

β Angle

90.03

γ Angle

90.03

Space Group

R3m

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 16)

2θ	d (Å)	I	hkl
21.65	4.1056	4.5	(2,0,0)
30.79	2.9039	3.2	(2,0,-2)
30.81	2.9024	3.2	(2,2,0)
37.95	2.3708	100.0	(2,2,-2)
37.98	2.3692	33.3	(2,2,2)
44.12	2.0528	66.6	(4,0,0)
49.64	1.8365	1.5	(4,0,-2)
49.66	1.8357	1.5	(4,2,0)
54.76	1.6763	1.0	(4,2,-2)
64.14	1.4519	20.8	(4,0,-4)
64.18	1.4512	20.8	(4,4,0)
77.02	1.2382	11.5	(6,-2,-2)
77.03	1.2380	23.1	(6,2,-2)
77.07	1.2375	11.5	(6,2,2)
81.14	1.1854	10.3	(4,4,-4)
81.20	1.1846	3.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.98482

eV/atom

Energy/atom

-26.25245

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-26.2525

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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 · 0.727

Element Family

4d-TM

Solute Fraction

0.273

Interstitial Fraction

0.030

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4220

J/mol·K

Ω Parameter

7.2438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

10.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5572

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293756

Reference Citation

The crystal structure and related material properties of YbEr7SiPd24 were obtained from the Materials Project database (MP-ID: mp-3293756, 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_YbEr7SiPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21129022
_cell_length_b   8.21129022
_cell_length_c   8.21129022
_cell_angle_alpha   90.02950095
_cell_angle_beta   90.02950095
_cell_angle_gamma   90.02950095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbEr7SiPd24
_chemical_formula_sum   'Yb1 Er7 Si1 Pd24'
_cell_volume   553.64838030
_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  0.25246475  0.25246475  0.25246475  1.0
  Er  Er1  1  0.74680324  0.74680324  0.74680324  1.0
  Er  Er2  1  0.74655271  0.74655271  0.25326154  1.0
  Er  Er3  1  0.74655271  0.25326154  0.74655271  1.0
  Er  Er4  1  0.25331881  0.25331881  0.74656181  1.0
  Er  Er5  1  0.25331881  0.74656181  0.25331881  1.0
  Er  Er6  1  0.25326154  0.74655271  0.74655271  1.0
  Er  Er7  1  0.74656181  0.25331881  0.25331881  1.0
  Si  Si8  1  0.00086949  0.00086949  0.00086949  1.0
  Pd  Pd9  1  0.25686562  0.50031958  0.99937914  1.0
  Pd  Pd10  1  0.74322911  0.50021819  0.99966257  1.0
  Pd  Pd11  1  0.99937914  0.25686562  0.50031958  1.0
  Pd  Pd12  1  0.50031958  0.25686562  0.99937914  1.0
  Pd  Pd13  1  0.99966257  0.74322911  0.50021819  1.0
  Pd  Pd14  1  0.50021819  0.74322911  0.99966257  1.0
  Pd  Pd15  1  0.50031958  0.99937914  0.25686562  1.0
  Pd  Pd16  1  0.25686562  0.99937914  0.50031958  1.0
  Pd  Pd17  1  0.50021819  0.99966257  0.74322911  1.0
  Pd  Pd18  1  0.74322911  0.99966257  0.50021819  1.0
  Pd  Pd19  1  0.99937914  0.50031958  0.25686562  1.0
  Pd  Pd20  1  0.99966257  0.50021819  0.74322911  1.0
  Pd  Pd21  1  0.25138808  0.50007327  0.50007327  1.0
  Pd  Pd22  1  0.74824398  0.50022373  0.50022373  1.0
  Pd  Pd23  1  0.50007327  0.25138808  0.50007327  1.0
  Pd  Pd24  1  0.50022373  0.74824398  0.50022373  1.0
  Pd  Pd25  1  0.50007327  0.50007327  0.25138808  1.0
  Pd  Pd26  1  0.50022373  0.50022373  0.74824398  1.0
  Pd  Pd27  1  0.28041103  0.99999504  0.99999504  1.0
  Pd  Pd28  1  0.72032472  0.99999791  0.99999791  1.0
  Pd  Pd29  1  0.99999504  0.28041103  0.99999504  1.0
  Pd  Pd30  1  0.99999791  0.72032472  0.99999791  1.0
  Pd  Pd31  1  0.99999504  0.99999504  0.28041103  1.0
  Pd  Pd32  1  0.99999791  0.99999791  0.72032472  1.0

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