Ca(TiIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201621 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ca(TiIr)2

MP-ID

mp-3201621

Elements

Sites

Density

8.8911

g/cm³

Volume

97.16

Å³

Cell a

6.1957

Cell b

6.1957

Cell c

6.1957

α Angle

140.06

β Angle

140.06

γ Angle

57.76

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
16.34	5.4251	1.4	(1,1,-1)
22.55	3.9427	100.0	(1,0,-1)
22.55	3.9427	33.3	(1,0,0)
29.86	2.9925	65.4	(0,0,1)
32.57	2.7495	59.8	(2,1,-2)
32.57	2.7495	19.9	(2,1,-1)
33.02	2.7125	13.4	(2,2,-2)
34.22	2.6203	5.7	(1,1,-2)
34.22	2.6203	17.2	(2,0,-1)
42.73	2.1160	31.1	(1,-1,-1)
42.73	2.1160	31.1	(1,-1,1)
45.11	2.0098	74.1	(2,2,-3)
47.06	1.9310	21.8	(3,2,-3)
47.06	1.9310	21.8	(3,2,-2)
48.85	1.8645	13.5	(1,0,-2)
48.85	1.8645	22.6	(2,-1,0)
50.47	1.8084	1.1	(3,3,-3)
54.74	1.6769	4.6	(2,1,-3)
54.74	1.6769	31.9	(1,2,-3)
55.04	1.6684	10.5	(3,1,-3)
55.04	1.6684	3.5	(3,1,-1)
62.03	1.4962	20.3	(0,0,2)
63.97	1.4555	2.9	(4,3,-4)
65.43	1.4264	4.1	(3,2,-4)

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Energy Properties

Formation Energy/atom

-0.80724

eV/atom

Energy/atom

-28.33374

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3337

eV/atom

Volume/atom

19.43

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

Ti · 0.400

Element Family

3d-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

0.5114

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.901%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4563

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.933

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

Ti-rich Multi-Component

Matrix Element

Ti · 0.400

Related Tasks

Related computation task IDs (1)

aaahaedh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201621

Reference Citation

The crystal structure and related material properties of Ca(TiIr)2 were obtained from the Materials Project database (MP-ID: mp-3201621, 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_Ca(TiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19568943
_cell_length_b   6.19568962
_cell_length_c   6.19569008
_cell_angle_alpha   140.05986489
_cell_angle_beta   140.05987346
_cell_angle_gamma   57.76240759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiIr)2
_chemical_formula_sum   'Ca1 Ti2 Ir2'
_cell_volume   97.16317334
_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
  Ti  Ti1  1  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti2  1  0.25000000  0.75000000  0.50000000  1.0
  Ir  Ir3  1  0.61991506  0.61991506  0.00000000  1.0
  Ir  Ir4  1  0.38008494  0.38008494  1.00000000  1.0

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