CaTbB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3252565 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CaTbB4Ir5

MP-ID

mp-3252565

Elements

Sites

Density

13.0893

g/cm³

Volume

152.66

Å³

Cell a

7.4922

Cell b

6.3135

Cell c

5.6043

α Angle

77.65

β Angle

55.40

γ Angle

46.95

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.59	5.6826	23.7	(1,1,0)
18.17	4.8827	65.8	(1,0,1)
20.10	4.4167	8.5	(1,1,1)
20.10	4.4167	8.5	(1,0,0)
24.03	3.7034	19.3	(0,1,-1)
30.07	2.9722	49.5	(2,2,1)
30.07	2.9722	16.5	(2,1,0)
31.49	2.8413	62.2	(2,2,0)
32.55	2.7510	12.2	(0,1,1)
32.93	2.7201	1.7	(1,0,2)
32.93	2.7201	1.7	(1,-1,1)
36.28	2.4761	6.6	(1,2,1)
36.59	2.4558	89.3	(1,2,-1)
36.82	2.4413	100.0	(2,0,2)
37.53	2.3967	96.4	(1,1,2)
37.53	2.3967	96.4	(1,-1,0)
40.03	2.2525	37.5	(0,2,-1)
40.20	2.2431	2.5	(1,-1,2)
40.20	2.2431	2.5	(3,1,2)
40.86	2.2084	9.3	(2,2,2)
44.09	2.0538	15.3	(3,3,1)
45.92	1.9764	52.6	(2,3,1)
48.03	1.8942	3.4	(3,3,0)
49.21	1.8517	42.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.79493

eV/atom

Energy/atom

-30.74465

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7447

eV/atom

Volume/atom

13.88

Å³

c/a Ratio

0.7480

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

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

1.2433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.848%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4228

smaller = more stable mixing

VEC

6.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252565

Reference Citation

The crystal structure and related material properties of CaTbB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3252565, 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_CaTbB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49215839
_cell_length_b   6.31344539
_cell_length_c   5.60431220
_cell_angle_alpha   77.64997130
_cell_angle_beta   55.40375735
_cell_angle_gamma   46.94626542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTbB4Ir5
_chemical_formula_sum   'Ca1 Tb1 B4 Ir5'
_cell_volume   152.65738213
_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  0.85651113  0.85650913  0.14348987  1.0
  Tb  Tb1  1  0.13560101  0.13559901  0.86439999  1.0
  B  B2  1  0.47352534  0.79141842  0.20858058  1.0
  B  B3  1  0.21201526  0.52687313  0.47312587  1.0
  B  B4  1  0.79142042  0.47352334  0.52647566  1.0
  B  B5  1  0.52687513  0.21201326  0.78798574  1.0
  Ir  Ir6  1  0.49983965  0.49984165  0.00015935  1.0
  Ir  Ir7  1  0.25079991  0.25080191  0.24919909  1.0
  Ir  Ir8  1  0.99984065  0.99984065  0.50015935  1.0
  Ir  Ir9  1  0.50277659  0.50277459  0.49722441  1.0
  Ir  Ir10  1  0.75080091  0.75080091  0.74919909  1.0

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