Yb3Er5(ZrIr3)2

High-Entropy Materials HEA

MP-ID: mp-3292896 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Yb3Er5(ZrIr3)2

MP-ID

mp-3292896

Elements

Sites

Density

12.6053

g/cm³

Volume

709.03

Å³

Cell a

10.6910

Cell b

10.6590

Cell c

6.2221

α Angle

90.00

β Angle

90.13

γ Angle

90.00

Space Group

Point Group

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
11.72	7.5483	38.2	(1,1,0)
16.58	5.3455	5.0	(2,0,0)
16.63	5.3295	4.5	(0,2,0)
23.45	3.7934	18.6	(2,1,-1)
23.49	3.7872	15.9	(1,2,-1)
23.50	3.7861	17.9	(2,1,1)
23.51	3.7836	18.1	(1,2,1)
26.37	3.3798	7.4	(3,1,0)
26.43	3.3717	7.6	(1,3,0)
28.70	3.1110	28.3	(0,0,2)
29.89	2.9889	8.1	(1,0,-2)
29.92	2.9864	18.6	(0,1,2)
29.93	2.9853	7.6	(1,0,2)
30.06	2.9726	40.3	(3,1,-1)
30.12	2.9673	49.8	(3,1,1)
30.14	2.9653	45.1	(1,3,-1)
30.16	2.9635	41.9	(1,3,1)
31.08	2.8779	2.3	(1,1,-2)
31.11	2.8747	1.1	(1,1,2)
33.29	2.6914	6.9	(2,0,-2)
33.35	2.6868	19.0	(0,2,2)
33.36	2.6862	10.0	(2,0,2)
33.48	2.6767	78.5	(3,2,-1)
33.52	2.6735	65.4	(2,3,-1)

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Energy Properties

Formation Energy/atom

-0.95440

eV/atom

Energy/atom

-40.88384

eV/atom

Energy above Hull

0.0009

eV/atom

Uncorrected Energy

-40.8838

eV/atom

Volume/atom

22.16

Å³

c/a Ratio

0.5820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0412

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3051

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8506

J/mol·K

Ω Parameter

1.9747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4809

smaller = more stable mixing

VEC

10.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9414

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292896

Reference Citation

The crystal structure and related material properties of Yb3Er5(ZrIr3)2 were obtained from the Materials Project database (MP-ID: mp-3292896, 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_Yb3Er5(ZrIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.69099862
_cell_length_b   10.65896760
_cell_length_c   6.22204798
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.12810286
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Er5(ZrIr3)2
_chemical_formula_sum   'Yb6 Er10 Zr4 Ir12'
_cell_volume   709.03175491
_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  0.29220141  0.08705241  0.36708603  1.0
  Yb  Yb1  1  0.29220141  0.91294759  0.86708603  1.0
  Yb  Yb2  1  0.71096534  0.08011683  0.86983138  1.0
  Yb  Yb3  1  0.71096534  0.91988317  0.36983138  1.0
  Yb  Yb4  1  0.58433343  0.79264238  0.86654355  1.0
  Yb  Yb5  1  0.58433343  0.20735762  0.36654355  1.0
  Er  Er6  1  0.41690584  0.79621704  0.37056399  1.0
  Er  Er7  1  0.41690584  0.20378296  0.87056399  1.0
  Er  Er8  1  0.21059386  0.41475815  0.63325866  1.0
  Er  Er9  1  0.21059386  0.58524185  0.13325866  1.0
  Er  Er10  1  0.78673543  0.41594806  0.13240213  1.0
  Er  Er11  1  0.78673543  0.58405194  0.63240213  1.0
  Er  Er12  1  0.91477232  0.71226635  0.13534488  1.0
  Er  Er13  1  0.91477232  0.28773365  0.63534488  1.0
  Er  Er14  1  0.08402718  0.71012994  0.63218663  1.0
  Er  Er15  1  0.08402718  0.28987006  0.13218663  1.0
  Zr  Zr16  1  0.00321699  0.00015190  0.49711360  1.0
  Zr  Zr17  1  0.00321699  0.99984810  0.99711360  1.0
  Zr  Zr18  1  0.49841919  0.50243815  0.99451615  1.0
  Zr  Zr19  1  0.49841919  0.49756185  0.49451615  1.0
  Ir  Ir20  1  0.86584325  0.14964014  0.24826553  1.0
  Ir  Ir21  1  0.86584325  0.85035986  0.74826553  1.0
  Ir  Ir22  1  0.14208036  0.15114530  0.75264800  1.0
  Ir  Ir23  1  0.14208036  0.84885470  0.25264800  1.0
  Ir  Ir24  1  0.64364101  0.35878333  0.75416142  1.0
  Ir  Ir25  1  0.64364101  0.64121667  0.25416142  1.0
  Ir  Ir26  1  0.34971660  0.36159887  0.23770303  1.0
  Ir  Ir27  1  0.34971660  0.63840113  0.73770303  1.0
  Ir  Ir28  1  0.49888310  0.00015879  0.11890602  1.0
  Ir  Ir29  1  0.49888310  0.99984121  0.61890602  1.0
  Ir  Ir30  1  0.99766469  0.50040406  0.88946899  1.0
  Ir  Ir31  1  0.99766469  0.49959594  0.38946899  1.0

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