Ca(NbIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201064 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ca(NbIr)2

MP-ID

mp-3201064

Elements

Sites

Density

9.7530

g/cm³

Volume

103.91

Å³

Cell a

6.0830

Cell b

6.0830

Cell c

6.0830

α Angle

136.87

β Angle

136.87

γ Angle

62.64

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.06	5.1966	31.4	(1,1,-1)
21.63	4.1077	81.6	(1,0,0)
21.63	4.1077	81.6	(0,1,0)
28.22	3.1620	22.0	(0,0,1)
28.22	3.1620	22.0	(1,-1,0)
32.70	2.7387	54.7	(2,1,-1)
32.70	2.7387	54.7	(1,2,-1)
33.16	2.7012	15.9	(1,1,0)
33.16	2.7012	47.7	(1,1,-2)
34.52	2.5983	5.2	(2,2,-2)
40.34	2.2359	61.4	(1,-1,1)
40.34	2.2359	61.4	(1,-1,-1)
44.09	2.0538	5.4	(2,0,0)
44.09	2.0538	2.7	(0,2,0)
44.09	2.0538	2.7	(2,0,-2)
45.17	2.0075	33.3	(2,2,-1)
45.17	2.0075	100.0	(2,2,-3)
46.23	1.9638	11.7	(1,0,1)
46.23	1.9638	5.9	(2,-1,0)
46.23	1.9638	17.6	(0,1,1)
46.23	1.9638	11.7	(2,-1,-1)
48.28	1.8849	9.8	(3,2,-2)
48.28	1.8849	29.3	(3,2,-3)
52.85	1.7322	1.9	(3,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.54293

eV/atom

Energy/atom

-32.78796

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7880

eV/atom

Volume/atom

20.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Nb · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.7252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4490

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.400

Related Tasks

Related computation task IDs (1)

aaahadhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201064

Reference Citation

The crystal structure and related material properties of Ca(NbIr)2 were obtained from the Materials Project database (MP-ID: mp-3201064, 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_Ca(NbIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08298545
_cell_length_b   6.08298515
_cell_length_c   6.08298544
_cell_angle_alpha   136.86933204
_cell_angle_beta   136.86931231
_cell_angle_gamma   62.63916470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NbIr)2
_chemical_formula_sum   'Ca1 Nb2 Ir2'
_cell_volume   103.91360563
_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  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.25000000  0.75000000  0.50000000  1.0
  Nb  Nb2  1  0.75000000  0.25000000  0.50000000  1.0
  Ir  Ir3  1  0.62432309  0.62432309  0.00000000  1.0
  Ir  Ir4  1  0.37567691  0.37567691  1.00000000  1.0

Get direct link