Ba4Ga7SiIr8

High-Entropy Materials HEA

MP-ID: mp-3296395 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ba4Ga7SiIr8

MP-ID

mp-3296395

Elements

Sites

Density

9.9738

g/cm³

Volume

433.41

Å³

Cell a

6.2001

Cell b

8.4678

Cell c

8.4672

α Angle

77.16

β Angle

89.63

γ Angle

89.62

Space Group

Point Group

Crystal System

Monoclinic

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
17.85	4.9703	40.9	(1,1,0)
17.85	4.9695	40.8	(1,0,1)
17.94	4.9455	44.4	(1,0,-1)
17.94	4.9450	44.5	(1,-1,0)
21.53	4.1280	5.7	(0,2,0)
21.53	4.1276	5.7	(0,0,2)
26.09	3.4156	41.5	(1,2,1)
26.09	3.4152	41.7	(1,1,2)
26.28	3.3915	48.5	(1,-1,-2)
26.28	3.3914	48.7	(1,-2,-1)
26.94	3.3096	8.9	(0,2,2)
31.77	2.8163	44.3	(2,1,1)
31.98	2.7984	39.9	(2,-1,-1)
33.52	2.6735	83.2	(2,1,-1)
33.52	2.6731	82.9	(2,-1,1)
33.96	2.6401	100.0	(0,2,-2)
35.62	2.5203	52.3	(1,3,0)
35.63	2.5199	52.4	(1,0,3)
35.77	2.5105	51.2	(1,0,-3)
35.77	2.5104	51.1	(1,-3,0)
37.81	2.3796	23.7	(1,3,2)
37.81	2.3794	23.6	(1,2,3)
38.03	2.3660	19.7	(1,-3,-2)
38.03	2.3660	19.6	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-0.68120

eV/atom

Energy/atom

-31.36852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.3685

eV/atom

Volume/atom

21.67

Å³

c/a Ratio

1.3657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.050

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

2.1928

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4796

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296395

Reference Citation

The crystal structure and related material properties of Ba4Ga7SiIr8 were obtained from the Materials Project database (MP-ID: mp-3296395, 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_Ba4Ga7SiIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20010406
_cell_length_b   8.46784325
_cell_length_c   8.46718407
_cell_angle_alpha   77.15772968
_cell_angle_beta   89.63408190
_cell_angle_gamma   89.62157246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Ga7SiIr8
_chemical_formula_sum   'Ba4 Ga7 Si1 Ir8'
_cell_volume   433.40509204
_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
  Ba  Ba0  1  0.37490255  0.00017312  0.24993322  1.0
  Ba  Ba1  1  0.87506933  0.49985247  0.75071431  1.0
  Ba  Ba2  1  0.11974349  0.50059182  0.25055502  1.0
  Ba  Ba3  1  0.63025827  0.99921445  0.74924689  1.0
  Ga  Ga4  1  0.37554418  0.32022191  0.92951255  1.0
  Ga  Ga5  1  0.13040727  0.17659459  0.57220441  1.0
  Ga  Ga6  1  0.62225142  0.32426280  0.42884410  1.0
  Ga  Ga7  1  0.87502476  0.82404847  0.42569434  1.0
  Ga  Ga8  1  0.87485656  0.17723993  0.07266789  1.0
  Ga  Ga9  1  0.61916506  0.67784570  0.07367960  1.0
  Ga  Ga10  1  0.12828184  0.82147100  0.92565931  1.0
  Si  Si11  1  0.37470530  0.67290282  0.57705432  1.0
  Ir  Ir12  1  0.37071483  0.38738505  0.62897992  1.0
  Ir  Ir13  1  0.61158134  0.62634245  0.37909084  1.0
  Ir  Ir14  1  0.13811707  0.87107638  0.62352340  1.0
  Ir  Ir15  1  0.12723503  0.12042028  0.87085072  1.0
  Ir  Ir16  1  0.62282143  0.37915176  0.12980306  1.0
  Ir  Ir17  1  0.87335184  0.87750675  0.12691841  1.0
  Ir  Ir18  1  0.37927888  0.62089227  0.86262731  1.0
  Ir  Ir19  1  0.87669054  0.12280499  0.37244036  1.0

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