Yb3Y15(ErIr6)2

High-Entropy Materials HEA

MP-ID: mp-3294906 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb3Y15(ErIr6)2

MP-ID

mp-3294906

Elements

Sites

Density

9.9981

g/cm³

Volume

746.36

Å³

Cell a

10.8055

Cell b

10.8530

Cell c

6.3644

α Angle

89.93

β Angle

90.26

γ Angle

90.01

Space Group

Point Group

Crystal System

Triclinic

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
8.18	10.8053	20.7	(1,0,0)
11.56	7.6582	3.2	(1,-1,0)
11.56	7.6564	3.4	(1,1,0)
16.14	5.4928	2.0	(0,1,1)
16.33	5.4265	42.8	(0,2,0)
16.41	5.4027	23.0	(2,0,0)
18.09	4.9045	1.8	(1,-1,-1)
18.16	4.8850	2.4	(1,-1,1)
18.29	4.8498	2.3	(1,-2,0)
18.30	4.8489	2.1	(1,2,0)
18.34	4.8370	3.1	(2,-1,0)
18.35	4.8361	3.4	(2,1,0)
21.51	4.1316	3.5	(0,2,1)
23.02	3.8632	31.7	(1,-2,-1)
23.04	3.8596	43.2	(2,-1,-1)
23.05	3.8589	31.7	(1,2,-1)
23.06	3.8572	45.4	(2,1,-1)
23.07	3.8551	36.1	(1,2,1)
23.09	3.8517	38.7	(1,-2,1)
23.14	3.8439	51.9	(2,1,1)
23.15	3.8425	54.4	(2,-1,1)
23.23	3.8291	45.7	(2,-2,0)
23.24	3.8282	44.7	(2,2,0)
25.97	3.4307	13.4	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.88806

eV/atom

Energy/atom

-35.58979

eV/atom

Energy above Hull

0.0066

eV/atom

Uncorrected Energy

-35.5898

eV/atom

Volume/atom

23.32

Å³

c/a Ratio

0.5890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0213

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.469

Element Family

4d-TM

Solute Fraction

0.531

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1182

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2966

J/mol·K

Ω Parameter

0.4845

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4834

smaller = more stable mixing

VEC

6.844

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8066

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294906

Reference Citation

The crystal structure and related material properties of Yb3Y15(ErIr6)2 were obtained from the Materials Project database (MP-ID: mp-3294906, 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_Yb3Y15(ErIr6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.80545429
_cell_length_b   10.85297778
_cell_length_c   6.36443239
_cell_angle_alpha   89.93393976
_cell_angle_beta   90.26299362
_cell_angle_gamma   90.01352133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Y15(ErIr6)2
_chemical_formula_sum   'Yb3 Y15 Er2 Ir12'
_cell_volume   746.35723324
_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  0.28845536  0.08530547  0.38074388  1.0
  Yb  Yb1  1  0.29250174  0.90968964  0.88163816  1.0
  Yb  Yb2  1  0.00395826  0.99964276  0.49576159  1.0
  Y  Y3  1  0.70757442  0.08879729  0.88703311  1.0
  Y  Y4  1  0.71097819  0.91693095  0.38560048  1.0
  Y  Y5  1  0.58870898  0.79257674  0.88288483  1.0
  Y  Y6  1  0.58341099  0.20759506  0.38350000  1.0
  Y  Y7  1  0.41192727  0.79420040  0.38376003  1.0
  Y  Y8  1  0.40828299  0.20623942  0.88489720  1.0
  Y  Y9  1  0.20991829  0.41427334  0.62032701  1.0
  Y  Y10  1  0.21022633  0.58942130  0.11931849  1.0
  Y  Y11  1  0.79019341  0.40903303  0.11681233  1.0
  Y  Y12  1  0.79076463  0.58663413  0.61654466  1.0
  Y  Y13  1  0.90965870  0.70837073  0.11880468  1.0
  Y  Y14  1  0.91422034  0.28811604  0.61974615  1.0
  Y  Y15  1  0.08627721  0.71131010  0.61827354  1.0
  Y  Y16  1  0.09066335  0.29151197  0.11737244  1.0
  Y  Y17  1  0.00313967  0.00014329  0.99604450  1.0
  Er  Er18  1  0.49978391  0.49959470  0.99631651  1.0
  Er  Er19  1  0.49954246  0.50096038  0.49648611  1.0
  Ir  Ir20  1  0.84905281  0.15566347  0.24704603  1.0
  Ir  Ir21  1  0.84822983  0.84458768  0.75087148  1.0
  Ir  Ir22  1  0.15158691  0.16052276  0.75128592  1.0
  Ir  Ir23  1  0.15050221  0.83814510  0.24648248  1.0
  Ir  Ir24  1  0.64927047  0.34756014  0.74785324  1.0
  Ir  Ir25  1  0.64932400  0.65317922  0.25138241  1.0
  Ir  Ir26  1  0.34875020  0.35269987  0.24808453  1.0
  Ir  Ir27  1  0.34883261  0.64786547  0.74458843  1.0
  Ir  Ir28  1  0.50251134  0.00027964  0.13123010  1.0
  Ir  Ir29  1  0.50249485  0.99986672  0.63202367  1.0
  Ir  Ir30  1  0.99957051  0.49982773  0.87386931  1.0
  Ir  Ir31  1  0.99968776  0.49945443  0.37341569  1.0

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