CaAcIn2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985450 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CaAcIn2

MP-ID

mp-985450

Elements

Sites

Density

6.4494

g/cm³

Volume

127.89

Å³

Cell a

5.6552

Cell b

5.6552

Cell c

5.6552

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

Yes

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
19.22	4.6175	41.4	(0,0,1)
19.22	4.6175	20.7	(0,1,0)
19.22	4.6175	20.7	(1,0,0)
31.64	2.8276	50.0	(1,1,2)
31.64	2.8276	100.0	(0,1,-1)
31.64	2.8276	50.0	(2,1,1)
31.64	2.8276	50.0	(1,0,-1)
31.64	2.8276	50.0	(1,-1,0)
37.29	2.4114	4.2	(1,0,2)
37.29	2.4114	8.3	(2,1,2)
37.29	2.4114	4.2	(0,1,2)
37.29	2.4114	12.5	(1,2,0)
37.29	2.4114	4.2	(1,-1,1)
37.29	2.4114	4.2	(0,2,1)
37.29	2.4114	8.3	(2,1,0)
37.29	2.4114	4.2	(1,-1,-1)
45.36	1.9994	18.4	(2,0,2)
45.36	1.9994	36.7	(2,2,0)
49.69	1.8348	3.8	(1,1,3)
49.69	1.8348	1.9	(0,1,-2)
49.69	1.8348	1.9	(2,3,2)
49.69	1.8348	1.9	(0,2,-1)
49.69	1.8348	5.8	(3,2,2)
49.69	1.8348	1.9	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.56293

eV/atom

Energy/atom

-30.77117

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7712

eV/atom

Volume/atom

31.97

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

K_VRH

37.832

GPa

G_VRH

17.546

GPa

Young's Modulus E

45.590

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.156

Vickers Hardness Est.

1.350

GPa

Ductility

Brittle

Anisotropy

1.517

Lame λ

26.135

GPa

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

0.4267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3667

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

0.469

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5170

Homogeneous Poisson ν

0.2990

Debye Temperature

211.8

Sound Velocity

1,842.2

m/s

Homogeneity

0.2990

Related Tasks

Related computation task IDs (5)

aaadopxf aaadutzd aaaehjwl aaaeoycx aaafbnth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985450

Reference Citation

The crystal structure and related material properties of CaAcIn2 were obtained from the Materials Project database (MP-ID: mp-985450, 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_CaAcIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65522838
_cell_length_b   5.65523208
_cell_length_c   5.65523652
_cell_angle_alpha   59.99998271
_cell_angle_beta   59.99994379
_cell_angle_gamma   59.99993519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAcIn2
_chemical_formula_sum   'Ca1 Ac1 In2'
_cell_volume   127.88979788
_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
  Ca  Ca0  1  0.74999900  0.74999900  0.74999900  1.0
  Ac  Ac1  1  0.25000000  0.25000000  0.25000000  1.0
  In  In2  1  0.00000000  0.00000000  -0.00000000  1.0
  In  In3  1  0.49999900  0.49999900  0.49999900  1.0

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