Na4YbSi12Ir19

High-Entropy Materials HEA

MP-ID: mp-3294994 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Na4YbSi12Ir19

MP-ID

mp-3294994

Elements

Sites

Density

12.7782

g/cm³

Volume

552.83

Å³

Cell a

12.6649

Cell b

12.6649

Cell c

3.9798

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.06	10.9681	21.9	(1,0,-1,0)
13.99	6.3325	20.8	(2,-1,-1,0)
16.16	5.4841	2.8	(2,0,-2,0)
21.43	4.1456	15.8	(3,-2,-1,0)
21.43	4.1456	7.9	(3,-1,-2,0)
23.78	3.7411	3.1	(1,0,-1,1)
26.45	3.3696	1.8	(2,-1,-1,1)
28.18	3.1662	20.7	(4,-2,-2,0)
29.36	3.0420	2.4	(4,-1,-3,0)
31.15	2.8709	15.5	(3,-2,-1,1)
31.15	2.8709	18.2	(3,-1,-2,1)
35.68	2.5163	2.9	(5,-2,-3,0)
36.26	2.4777	100.0	(4,-2,-2,1)
37.20	2.4168	15.5	(4,-3,-1,1)
37.20	2.4168	7.7	(4,-1,-3,1)
37.58	2.3934	4.2	(5,-1,-4,0)
41.15	2.1936	4.3	(5,0,-5,0)
42.84	2.1108	1.5	(3,-6,3,0)
42.84	2.1108	3.0	(6,-3,-3,0)
43.67	2.0728	6.2	(6,-2,-4,0)
44.15	2.0511	11.0	(5,-1,-4,1)
45.59	1.9899	24.3	(0,0,0,2)
46.08	1.9699	9.5	(6,-5,-1,0)
46.08	1.9699	4.8	(6,-1,-5,0)

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Energy Properties

Formation Energy/atom

-0.71063

eV/atom

Energy/atom

-32.68005

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6801

eV/atom

Volume/atom

15.36

Å³

c/a Ratio

0.3142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2521

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000460

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

1.0472

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7062

J/mol·K

Ω Parameter

0.8955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4111

smaller = more stable mixing

VEC

6.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294994

Reference Citation

The crystal structure and related material properties of Na4YbSi12Ir19 were obtained from the Materials Project database (MP-ID: mp-3294994, 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_Na4YbSi12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.66489405
_cell_length_b   12.66489523
_cell_length_c   3.97976780
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4YbSi12Ir19
_chemical_formula_sum   'Na4 Yb1 Si12 Ir19'
_cell_volume   552.82988030
_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
  Na  Na0  1  0.00019140  0.81769205  0.50000000  1.0
  Na  Na1  1  0.18230795  0.18249934  0.50000000  1.0
  Na  Na2  1  0.81750066  0.99980860  0.50000000  1.0
  Na  Na3  1  0.66666700  0.33333300  0.00000000  1.0
  Yb  Yb4  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si5  1  0.99871616  0.18128372  0.00000000  1.0
  Si  Si6  1  0.81871628  0.81743143  0.00000000  1.0
  Si  Si7  1  0.18256857  0.00128384  0.00000000  1.0
  Si  Si8  1  0.52266024  0.68908766  0.50000000  1.0
  Si  Si9  1  0.31091234  0.83357158  0.50000000  1.0
  Si  Si10  1  0.16642842  0.47733976  0.50000000  1.0
  Si  Si11  1  0.47994993  0.16913500  0.50000000  1.0
  Si  Si12  1  0.68918507  0.52005007  0.50000000  1.0
  Si  Si13  1  0.83086500  0.31081493  0.50000000  1.0
  Si  Si14  1  0.99906563  0.62869391  0.00000000  1.0
  Si  Si15  1  0.37130609  0.37037072  0.00000000  1.0
  Si  Si16  1  0.62962928  0.00093437  0.00000000  1.0
  Ir  Ir17  1  0.99904293  0.28074527  0.50000000  1.0
  Ir  Ir18  1  0.71925473  0.71829666  0.50000000  1.0
  Ir  Ir19  1  0.28170334  0.00095707  0.50000000  1.0
  Ir  Ir20  1  0.62349685  0.80852628  0.00000000  1.0
  Ir  Ir21  1  0.19147372  0.81496957  0.00000000  1.0
  Ir  Ir22  1  0.18503043  0.37650315  0.00000000  1.0
  Ir  Ir23  1  0.37883881  0.18504150  0.00000000  1.0
  Ir  Ir24  1  0.80620269  0.62116119  0.00000000  1.0
  Ir  Ir25  1  0.81495850  0.19379731  0.00000000  1.0
  Ir  Ir26  1  0.51191457  0.87300466  0.50000000  1.0
  Ir  Ir27  1  0.12699534  0.63890891  0.50000000  1.0
  Ir  Ir28  1  0.36109109  0.48808543  0.50000000  1.0
  Ir  Ir29  1  0.48658374  0.36260075  0.50000000  1.0
  Ir  Ir30  1  0.87601601  0.51341626  0.50000000  1.0
  Ir  Ir31  1  0.63739925  0.12398399  0.50000000  1.0
  Ir  Ir32  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir33  1  0.00338871  0.44676298  0.00000000  1.0
  Ir  Ir34  1  0.55323702  0.55662673  0.00000000  1.0
  Ir  Ir35  1  0.44337327  0.99661129  0.00000000  1.0

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