Sr3GaGeIr2

High-Entropy Materials HEA

MP-ID: mp-3293017 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Sr3GaGeIr2

MP-ID

mp-3293017

Elements

Sites

Density

7.6564

g/cm³

Volume

685.05

Å³

Cell a

6.0779

Cell b

8.1158

Cell c

13.8880

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

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
12.75	6.9440	12.8	(0,0,2)
14.57	6.0779	38.6	(1,0,0)
18.24	4.8649	2.8	(1,1,0)
19.33	4.5914	32.5	(1,1,1)
19.41	4.5735	8.9	(1,0,2)
21.90	4.0579	24.0	(0,2,0)
22.31	3.9844	1.8	(1,1,2)
22.83	3.8950	1.1	(0,2,1)
25.42	3.5035	7.2	(0,2,2)
25.66	3.4720	5.7	(0,0,4)
26.41	3.3748	2.2	(1,2,0)
26.58	3.3536	10.8	(1,1,3)
27.19	3.2794	5.4	(1,2,1)
29.27	3.0515	6.0	(0,2,3)
29.39	3.0390	1.3	(2,0,0)
29.43	3.0354	5.3	(1,2,2)
31.43	2.8460	13.7	(2,1,0)
31.66	2.8261	13.5	(1,1,4)
32.10	2.7880	23.3	(2,1,1)
32.15	2.7840	1.1	(2,0,2)
32.84	2.7271	16.9	(1,2,3)
33.98	2.6381	33.8	(0,2,4)
36.35	2.4715	28.7	(1,3,0)
36.94	2.4333	12.1	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.59612

eV/atom

Energy/atom

-25.66333

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6633

eV/atom

Volume/atom

24.47

Å³

c/a Ratio

2.2850

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

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

Sr · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

6.0210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5603

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293017

Reference Citation

The crystal structure and related material properties of Sr3GaGeIr2 were obtained from the Materials Project database (MP-ID: mp-3293017, 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_Sr3GaGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07791288
_cell_length_b   8.11578411
_cell_length_c   13.88799125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3GaGeIr2
_chemical_formula_sum   'Sr12 Ga4 Ge4 Ir8'
_cell_volume   685.05334464
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.63833651  0.23286804  0.25000000  1.0
  Sr  Sr1  1  0.36166349  0.76713196  0.75000000  1.0
  Sr  Sr2  1  0.36166349  0.73286804  0.25000000  1.0
  Sr  Sr3  1  0.63833651  0.26713196  0.75000000  1.0
  Sr  Sr4  1  0.13945462  0.39463591  0.09962193  1.0
  Sr  Sr5  1  0.86054538  0.60536409  0.90037807  1.0
  Sr  Sr6  1  0.86054538  0.60536409  0.59962193  1.0
  Sr  Sr7  1  0.86054538  0.89463591  0.40037807  1.0
  Sr  Sr8  1  0.13945462  0.39463591  0.40037807  1.0
  Sr  Sr9  1  0.13945462  0.10536409  0.59962193  1.0
  Sr  Sr10  1  0.13945462  0.10536409  0.90037807  1.0
  Sr  Sr11  1  0.86054538  0.89463591  0.09962193  1.0
  Ga  Ga12  1  0.58270885  0.25000000  0.00000000  1.0
  Ga  Ga13  1  0.41729115  0.75000000  0.00000000  1.0
  Ga  Ga14  1  0.41729115  0.75000000  0.50000000  1.0
  Ga  Ga15  1  0.58270885  0.25000000  0.50000000  1.0
  Ge  Ge16  1  0.17341257  0.08387654  0.25000000  1.0
  Ge  Ge17  1  0.82658743  0.91612346  0.75000000  1.0
  Ge  Ge18  1  0.82658743  0.58387654  0.25000000  1.0
  Ge  Ge19  1  0.17341257  0.41612346  0.75000000  1.0
  Ir  Ir20  1  0.36633197  0.02339502  0.09303608  1.0
  Ir  Ir21  1  0.63366803  0.97660498  0.90696392  1.0
  Ir  Ir22  1  0.63366803  0.97660498  0.59303608  1.0
  Ir  Ir23  1  0.63366803  0.52339502  0.40696392  1.0
  Ir  Ir24  1  0.36633197  0.02339502  0.40696392  1.0
  Ir  Ir25  1  0.36633197  0.47660498  0.59303608  1.0
  Ir  Ir26  1  0.36633197  0.47660498  0.90696392  1.0
  Ir  Ir27  1  0.63366803  0.52339502  0.09303608  1.0

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