SrCaIn2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980948 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SrCaIn2

MP-ID

mp-980948

Elements

Sites

Density

4.8011

g/cm³

Volume

123.59

Å³

Cell a

5.5911

Cell b

5.5911

Cell c

5.5911

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
19.44	4.5652	1.7	(1,1,1)
19.44	4.5651	1.7	(0,0,1)
19.44	4.5651	1.7	(1,0,0)
19.44	4.5651	1.7	(0,1,0)
22.49	3.9535	6.3	(1,0,1)
22.49	3.9535	6.3	(1,1,0)
22.49	3.9535	6.3	(0,1,1)
32.02	2.7956	33.3	(1,1,2)
32.02	2.7956	33.3	(2,1,1)
32.02	2.7956	100.0	(1,0,-1)
32.02	2.7956	33.3	(1,-1,0)
37.73	2.3841	1.0	(2,1,0)
39.48	2.2826	1.5	(2,2,2)
39.48	2.2826	1.5	(0,0,2)
39.48	2.2826	1.5	(2,0,0)
39.48	2.2826	1.5	(0,2,0)
45.91	1.9768	11.9	(2,0,2)
45.91	1.9768	11.9	(2,2,0)
45.91	1.9768	11.9	(0,2,2)
51.70	1.7681	1.4	(3,2,1)
51.70	1.7681	1.4	(2,1,-1)
51.70	1.7681	1.4	(2,3,1)
51.70	1.7681	1.4	(2,-1,1)
57.06	1.6140	6.1	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.42497

eV/atom

Energy/atom

-2.72907

eV/atom

Energy above Hull

0.0281

eV/atom

Uncorrected Energy

-17.3760

eV/atom

Volume/atom

30.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4029

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.700

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Related Tasks

Related computation task IDs (5)

aaadopbh aaadurud aaaehcxy aaaeovuv aaafbkne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980948

Reference Citation

The crystal structure and related material properties of SrCaIn2 were obtained from the Materials Project database (MP-ID: mp-980948, 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_SrCaIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59113734
_cell_length_b   5.59113002
_cell_length_c   5.59113881
_cell_angle_alpha   59.99993938
_cell_angle_beta   59.99991332
_cell_angle_gamma   59.99990466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaIn2
_chemical_formula_sum   'Sr1 Ca1 In2'
_cell_volume   123.59025596
_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  0.75000000  0.75000000  0.74999900  1.0
  Ca  Ca1  1  0.25000000  0.25000000  0.25000000  1.0
  In  In2  1  0.00000000  -0.00000000  -0.00000000  1.0
  In  In3  1  0.50000000  0.50000000  0.50000000  1.0

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