Yb4Ga15(SiIr2)3

High-Entropy Materials HEA

MP-ID: mp-3296881 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb4Ga15(SiIr2)3

MP-ID

mp-3296881

Elements

Sites

Density

10.9365

g/cm³

Volume

451.79

Å³

Cell a

7.4282

Cell b

7.3738

Cell c

9.5065

α Angle

89.88

β Angle

90.09

γ Angle

119.81

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
13.83	6.4032	3.2	(1,-1,0)
13.84	6.3978	2.4	(0,1,0)
16.61	5.3364	2.8	(1,0,-1)
16.62	5.3330	1.5	(1,0,1)
16.69	5.3112	3.2	(0,1,1)
16.71	5.3043	2.5	(0,1,-1)
18.67	4.7532	26.7	(0,0,2)
23.28	3.8204	1.6	(1,-1,-2)
23.96	3.7140	26.1	(2,-1,0)
23.98	3.7109	27.3	(1,1,0)
24.14	3.6869	26.9	(1,-2,0)
25.74	3.4613	8.3	(2,-1,-1)
25.77	3.4575	7.3	(2,-1,1)
25.77	3.4573	8.4	(1,1,1)
25.78	3.4564	7.1	(1,1,-1)
25.90	3.4398	6.6	(1,-2,-1)
25.94	3.4351	8.8	(1,-2,1)
27.87	3.2016	3.8	(2,-2,0)
27.89	3.1989	5.5	(0,2,0)
29.26	3.0526	4.1	(2,0,-1)
29.27	3.0513	8.6	(2,0,1)
29.45	3.0332	7.5	(0,2,1)
29.47	3.0306	11.4	(0,2,-1)
30.52	2.9289	43.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.72807

eV/atom

Energy/atom

-24.23652

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2365

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

1.2798

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Ga · 0.536

Element Family

PostTransition-Noble

Solute Fraction

0.464

Interstitial Fraction

0.107

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1818

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8252

J/mol·K

Ω Parameter

1.3131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.318%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3247

smaller = more stable mixing

VEC

5.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.131

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8525

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296881

Reference Citation

The crystal structure and related material properties of Yb4Ga15(SiIr2)3 were obtained from the Materials Project database (MP-ID: mp-3296881, 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_Yb4Ga15(SiIr2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42823588
_cell_length_b   7.37377409
_cell_length_c   9.50650842
_cell_angle_alpha   89.88434883
_cell_angle_beta   90.09181899
_cell_angle_gamma   119.81348964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Ga15(SiIr2)3
_chemical_formula_sum   'Yb4 Ga15 Si3 Ir6'
_cell_volume   451.79284058
_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  0.99746003  0.66744239  0.24875111  1.0
  Yb  Yb1  1  0.00279498  0.33548021  0.74907919  1.0
  Yb  Yb2  1  0.67139516  0.00357077  0.24909412  1.0
  Yb  Yb3  1  0.32721324  0.99399872  0.74954576  1.0
  Ga  Ga4  1  0.12916254  0.12835718  0.25071947  1.0
  Ga  Ga5  1  0.87125108  0.86858135  0.75091874  1.0
  Ga  Ga6  1  0.34073152  0.00629829  0.42104159  1.0
  Ga  Ga7  1  0.00086069  0.32809636  0.42457679  1.0
  Ga  Ga8  1  0.66616657  0.99995377  0.57918697  1.0
  Ga  Ga9  1  0.66249450  0.99731374  0.91932938  1.0
  Ga  Ga10  1  0.33923208  0.00527114  0.07932527  1.0
  Ga  Ga11  1  0.33336241  0.33027474  0.57201046  1.0
  Ga  Ga12  1  0.65997776  0.66814798  0.43008510  1.0
  Ga  Ga13  1  0.65922823  0.66779026  0.07207930  1.0
  Ga  Ga14  1  0.33786089  0.33076360  0.92636836  1.0
  Ga  Ga15  1  0.33128852  0.54489636  0.25067805  1.0
  Ga  Ga16  1  0.66866806  0.45750274  0.75198120  1.0
  Ga  Ga17  1  0.54837181  0.34045635  0.25082062  1.0
  Ga  Ga18  1  0.45311104  0.66142298  0.75070439  1.0
  Si  Si19  1  0.00317971  0.32938182  0.06796936  1.0
  Si  Si20  1  0.99657302  0.67019513  0.93326914  1.0
  Si  Si21  1  0.99878766  0.66580306  0.56439974  1.0
  Ir  Ir22  1  0.69337265  0.34158170  0.00343511  1.0
  Ir  Ir23  1  0.30618289  0.65856748  0.99773763  1.0
  Ir  Ir24  1  0.31736074  0.66952111  0.50333507  1.0
  Ir  Ir25  1  0.68338920  0.34182351  0.50182140  1.0
  Ir  Ir26  1  0.99983859  0.99975286  0.00055509  1.0
  Ir  Ir27  1  0.00068442  0.98775339  0.50118063  1.0

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