Ca2Ni3Ir

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200803 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2Ni3Ir

MP-ID

mp-3200803

Elements

Sites

Density

7.8940

g/cm³

Volume

94.33

Å³

Cell a

5.0932

Cell b

5.0932

Cell c

5.1264

α Angle

60.21

β Angle

60.21

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
21.16	4.1991	2.4	(0,0,1)
21.34	4.1630	100.0	(1,0,0)
24.64	3.6130	28.1	(1,1,0)
35.24	2.5466	11.0	(1,-1,0)
35.24	2.5466	22.0	(2,1,1)
41.27	2.1877	48.0	(1,0,2)
41.47	2.1775	95.5	(1,-1,1)
41.57	2.1724	1.3	(0,2,1)
43.08	2.0996	21.6	(0,0,2)
43.48	2.0815	41.6	(2,0,0)
43.48	2.0815	20.8	(2,2,2)
50.52	1.8065	16.6	(2,0,2)
50.52	1.8065	8.3	(2,2,0)
55.12	1.6663	8.2	(1,0,-2)
55.61	1.6527	13.4	(2,-1,0)
55.61	1.6527	2.7	(2,3,2)
56.83	1.6200	6.5	(2,1,-1)
57.15	1.6116	5.1	(2,-1,1)
57.15	1.6116	1.0	(2,3,1)
62.64	1.4830	6.1	(1,0,3)
63.25	1.4703	2.0	(3,0,1)
63.25	1.4703	4.0	(0,3,1)
67.35	1.3903	18.1	(2,-1,2)
67.35	1.3903	3.6	(1,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.27353

eV/atom

Energy/atom

-17.33705

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3371

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.0065

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5638

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4744

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.239

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (1)

aaahacxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200803

Reference Citation

The crystal structure and related material properties of Ca2Ni3Ir were obtained from the Materials Project database (MP-ID: mp-3200803, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca2Ni3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09317350
_cell_length_b   5.09317333
_cell_length_c   5.12635319
_cell_angle_alpha   60.21388016
_cell_angle_beta   60.21387697
_cell_angle_gamma   60.00000603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni3Ir
_chemical_formula_sum   'Ca2 Ni3 Ir1'
_cell_volume   94.33370897
_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  0.25048040  0.25048040  0.24855880  1.0
  Ca  Ca1  1  0.99951960  0.99951960  0.00144120  1.0
  Ni  Ni2  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni3  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni4  1  0.62500000  0.12500000  0.62500000  1.0
  Ir  Ir5  1  0.62500000  0.62500000  0.12500000  1.0

Get direct link