SrPr(Ga2Ir3)2

高熵材料 HEA

MP-ID: mp-3250869 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

SrPr(Ga2Ir3)2

MP-ID

mp-3250869

Elements

Sites

Density

13.0121

g/cm³

Volume

211.93

Å³

Cell a

6.8263

Cell b

6.8263

Cell c

6.8263

α Angle

131.40

β Angle

110.83

γ Angle

89.03

Space Group

Imm2

Point Group

mm2

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
14.61	6.0630	2.3	(1,0,0)
18.23	4.8674	16.8	(1,1,-1)
18.23	4.8662	33.8	(1,0,-1)
22.95	3.8748	41.3	(1,-1,1)
29.46	3.0315	13.0	(2,0,0)
29.46	3.0315	13.0	(0,2,-2)
29.47	3.0312	39.1	(2,-1,0)
29.47	3.0312	13.0	(1,-2,1)
31.85	2.8100	2.2	(2,1,-2)
31.85	2.8093	1.1	(1,-1,-1)
36.94	2.4337	50.1	(2,2,-2)
36.94	2.4331	100.0	(2,0,-2)
39.62	2.2748	67.9	(1,2,-3)
39.62	2.2748	22.6	(0,3,-2)
39.63	2.2744	45.6	(0,0,2)
43.93	2.0609	46.1	(3,1,-1)
43.94	2.0606	69.2	(3,-1,-1)
43.94	2.0606	23.1	(1,-3,1)
46.90	1.9374	47.4	(2,-2,2)
49.55	1.8396	1.4	(3,2,-3)
49.55	1.8396	1.4	(2,3,-2)
49.56	1.8394	1.3	(3,1,-3)
49.56	1.8394	1.3	(1,3,-1)
49.57	1.8391	2.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.65566

eV/atom

Energy/atom

-34.36206

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3621

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.5475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.771%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4145

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.100

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250869

Reference Citation

The crystal structure and related material properties of SrPr(Ga2Ir3)2 were obtained from the Materials Project database (MP-ID: mp-3250869, 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_SrPr(Ga2Ir3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82624596
_cell_length_b   6.82624518
_cell_length_c   6.82624642
_cell_angle_alpha   131.39686084
_cell_angle_beta   110.82940515
_cell_angle_gamma   89.03409226
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPr(Ga2Ir3)2
_chemical_formula_sum   'Sr1 Pr1 Ga4 Ir6'
_cell_volume   211.93340218
_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
  Sr  Sr0  1  0.25000000  0.99655273  0.74655273  1.0
  Pr  Pr1  1  0.75000000  0.00197385  0.25197385  1.0
  Ga  Ga2  1  0.08575086  0.33632648  0.25057562  1.0
  Ga  Ga3  1  0.91920866  0.67538203  0.75617336  1.0
  Ga  Ga4  1  0.41424914  0.66482576  0.25057562  1.0
  Ga  Ga5  1  0.58079134  0.33696470  0.75617336  1.0
  Ir  Ir6  1  0.50446461  0.49357924  0.49804284  1.0
  Ir  Ir7  1  0.99553539  0.49357924  0.98911463  1.0
  Ir  Ir8  1  0.25379712  0.00259551  0.25160760  1.0
  Ir  Ir9  1  0.75098791  0.00259551  0.74879839  1.0
  Ir  Ir10  1  0.24620288  0.49781148  0.74879839  1.0
  Ir  Ir11  1  0.74901209  0.49781148  0.25160760  1.0

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