Yb3Sc2Si12Ir19

High-Entropy Materials HEA

MP-ID: mp-3294342 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb3Sc2Si12Ir19

MP-ID

mp-3294342

Elements

Sites

Density

13.8562

g/cm³

Volume

551.05

Å³

Cell a

12.6735

Cell b

12.6972

Cell c

3.9517

α Angle

90.00

β Angle

90.00

γ Angle

119.94

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
8.04	11.0030	5.3	(0,1,0)
8.05	10.9824	11.8	(1,-1,0)
8.05	10.9824	11.8	(1,0,0)
13.95	6.3486	9.4	(1,-2,0)
13.98	6.3368	14.7	(2,-1,0)
16.11	5.5015	2.0	(0,2,0)
21.37	4.1576	10.7	(1,-3,0)
21.39	4.1543	6.9	(2,-3,0)
21.42	4.1487	8.7	(3,-2,0)
22.50	3.9517	1.4	(0,0,1)
23.93	3.7183	1.4	(1,-1,1)
24.27	3.6677	1.0	(0,3,0)
26.57	3.3549	8.0	(1,-2,1)
26.58	3.3531	2.9	(2,-1,1)
27.80	3.2095	1.4	(0,2,1)
28.11	3.1743	40.8	(2,-4,0)
28.16	3.1684	22.0	(4,-2,0)
29.30	3.0477	1.2	(3,-4,0)
31.23	2.8643	14.0	(1,-3,1)
31.24	2.8632	21.5	(2,-3,1)
31.26	2.8614	23.2	(3,-2,1)
33.36	2.6855	2.6	(3,-3,1)
35.58	2.5233	4.7	(2,-5,0)
35.60	2.5220	3.8	(3,-5,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.01597

eV/atom

Energy/atom

-35.25202

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-35.2520

eV/atom

Volume/atom

15.31

Å³

c/a Ratio

0.3118

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

Ir · 0.528

Element Family

5d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0711

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9055

J/mol·K

Ω Parameter

1.2081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3365

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.218

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7727

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294342

Reference Citation

The crystal structure and related material properties of Yb3Sc2Si12Ir19 were obtained from the Materials Project database (MP-ID: mp-3294342, 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_Yb3Sc2Si12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.67349218
_cell_length_b   12.69723477
_cell_length_c   3.95169775
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93816594
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Sc2Si12Ir19
_chemical_formula_sum   'Yb3 Sc2 Si12 Ir19'
_cell_volume   551.04880686
_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  0.33322863  0.66743374  0.00000000  1.0
  Yb  Yb1  1  0.66579589  0.33256626  0.00000000  1.0
  Yb  Yb2  1  0.81630911  0.00000000  0.50000000  1.0
  Sc  Sc3  1  0.99930104  0.81945591  0.50000000  1.0
  Sc  Sc4  1  0.17984513  0.18054409  0.50000000  1.0
  Si  Si5  1  0.17876399  0.00000000  0.00000000  1.0
  Si  Si6  1  0.00244054  0.18202403  0.00000000  1.0
  Si  Si7  1  0.82041651  0.81797597  0.00000000  1.0
  Si  Si8  1  0.16804247  0.48131654  0.50000000  1.0
  Si  Si9  1  0.52122741  0.68779055  0.50000000  1.0
  Si  Si10  1  0.31248757  0.83387715  0.50000000  1.0
  Si  Si11  1  0.68672392  0.51868346  0.50000000  1.0
  Si  Si12  1  0.83343586  0.31220945  0.50000000  1.0
  Si  Si13  1  0.47860942  0.16612285  0.50000000  1.0
  Si  Si14  1  0.63049574  1.00000000  0.00000000  1.0
  Si  Si15  1  0.00046045  0.63237369  0.00000000  1.0
  Si  Si16  1  0.36808675  0.36762631  0.00000000  1.0
  Ir  Ir17  1  0.44529493  0.00000000  0.00000000  1.0
  Ir  Ir18  1  0.00366654  0.44863172  0.00000000  1.0
  Ir  Ir19  1  0.55503483  0.55136828  0.00000000  1.0
  Ir  Ir20  1  0.36135300  0.48776263  0.50000000  1.0
  Ir  Ir21  1  0.51325097  0.87381446  0.50000000  1.0
  Ir  Ir22  1  0.12699516  0.64109398  0.50000000  1.0
  Ir  Ir23  1  0.87358937  0.51223737  0.50000000  1.0
  Ir  Ir24  1  0.63943651  0.12618554  0.50000000  1.0
  Ir  Ir25  1  0.48590118  0.35890602  0.50000000  1.0
  Ir  Ir26  1  0.18471150  0.37582636  0.00000000  1.0
  Ir  Ir27  1  0.62311793  0.80570380  0.00000000  1.0
  Ir  Ir28  1  0.19043767  0.81774633  0.00000000  1.0
  Ir  Ir29  1  0.80888615  0.62417364  0.00000000  1.0
  Ir  Ir30  1  0.81741414  0.19429620  0.00000000  1.0
  Ir  Ir31  1  0.37269133  0.18225367  0.00000000  1.0
  Ir  Ir32  1  0.27839636  0.00000000  0.50000000  1.0
  Ir  Ir33  1  0.00277459  0.28212287  0.50000000  1.0
  Ir  Ir34  1  0.72065172  0.71787713  0.50000000  1.0
  Ir  Ir35  1  0.00072565  0.00000000  0.00000000  1.0

Get direct link