CaIn4Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672194 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CaIn4Ni

MP-ID

mp-672194

Elements

Sites

Density

6.8744

g/cm³

Volume

269.59

Å³

Cell a

4.4239

Cell b

7.3133

Cell c

8.6214

α Angle

90.00

β Angle

104.87

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.62	8.3328	5.0	(0,0,1)
16.13	5.4966	32.6	(0,1,1)
20.77	4.2758	4.8	(1,0,-1)
21.33	4.1664	6.3	(0,0,2)
24.34	3.6566	3.1	(0,2,0)
25.74	3.4607	3.1	(1,0,-2)
28.54	3.1281	3.3	(1,1,-2)
32.21	2.7790	100.0	(1,2,-1)
32.23	2.7776	3.9	(0,0,3)
32.58	2.7483	8.0	(0,2,2)
33.67	2.6621	61.7	(1,0,-3)
34.54	2.5966	13.3	(0,1,3)
35.72	2.5135	6.1	(1,2,-2)
35.90	2.5015	24.4	(1,1,-3)
40.79	2.2120	38.1	(2,0,-1)
40.80	2.2119	36.8	(0,2,3)
41.98	2.1522	23.3	(1,2,-3)
42.70	2.1178	26.7	(1,3,-1)
42.99	2.1041	13.4	(0,3,2)
43.15	2.0965	5.6	(1,0,-4)
43.44	2.0832	2.3	(0,0,4)
44.13	2.0520	5.2	(2,1,-2)
44.98	2.0153	1.8	(1,1,-4)
45.26	2.0035	2.3	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.27481

eV/atom

Energy/atom

-3.41189

eV/atom

Energy above Hull

0.0062

eV/atom

Uncorrected Energy

-18.5941

eV/atom

Volume/atom

22.47

Å³

c/a Ratio

1.9488

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 · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.2042

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3041

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.855

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

In-rich Multi-Component

Matrix Element

In · 0.667

Related Tasks

Related computation task IDs (1)

aaaeksfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672194

Reference Citation

The crystal structure and related material properties of CaIn4Ni were obtained from the Materials Project database (MP-ID: mp-672194, 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_CaIn4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42391115
_cell_length_b   7.31326069
_cell_length_c   8.62142488
_cell_angle_alpha   90.00000000
_cell_angle_beta   104.86633966
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn4Ni
_chemical_formula_sum   'Ca2 In8 Ni2'
_cell_volume   269.59415894
_cell_formula_units_Z   2
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  0.87534031  0.25000000  0.75067961  1.0
  Ca  Ca1  1  0.12465969  0.75000000  0.24932039  1.0
  In  In2  1  0.31220523  0.54819366  0.62440946  1.0
  In  In3  1  0.07254757  0.25000000  0.14509415  1.0
  In  In4  1  0.68779477  0.04819366  0.37559054  1.0
  In  In5  1  0.50000000  -0.00000000  -0.00000000  1.0
  In  In6  1  0.92745243  0.75000000  0.85490585  1.0
  In  In7  1  0.68779477  0.45180634  0.37559054  1.0
  In  In8  1  0.31220523  0.95180634  0.62440946  1.0
  In  In9  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni10  1  0.22595521  0.25000000  0.45191042  1.0
  Ni  Ni11  1  0.77404479  0.75000000  0.54808958  1.0

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