CaTb6IrBr12

High-Entropy Materials HEA

MP-ID: mp-3294744 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CaTb6IrBr12

MP-ID

mp-3294744

Elements

Sites

Density

5.4335

g/cm³

Volume

655.44

Å³

Cell a

9.2274

Cell b

9.2274

Cell c

9.2274

α Angle

106.94

β Angle

106.94

γ Angle

106.94

Space Group

R-3

Point Group

-3

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
11.00	8.0469	59.7	(1,0,0)
11.94	7.4145	38.6	(1,0,-1)
20.22	4.3928	9.6	(2,0,-1)
20.75	4.2808	1.5	(2,-1,-1)
22.09	4.0234	5.1	(2,0,0)
24.00	3.7073	2.0	(2,0,-2)
25.18	3.5363	1.3	(2,1,-1)
25.18	3.5363	5.0	(2,-1,1)
26.47	3.3671	2.2	(2,1,-2)
28.59	3.1218	1.5	(2,1,0)
29.13	3.0658	1.8	(3,-1,-1)
30.49	2.9318	100.0	(3,0,-1)
31.58	2.8332	3.6	(3,0,-2)
31.93	2.8024	2.3	(3,-1,-2)
32.85	2.7264	1.8	(2,2,-2)
33.41	2.6823	2.0	(2,2,-1)
33.41	2.6823	4.0	(0,3,0)
35.07	2.5589	8.6	(3,1,-2)
35.47	2.5307	2.7	(2,1,1)
35.59	2.5223	7.6	(3,1,-1)
38.09	2.3626	1.3	(3,1,-3)
38.09	2.3626	2.5	(3,-1,-3)
39.17	2.2996	3.3	(4,-1,-1)
39.54	2.2791	1.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.97318

eV/atom

Energy/atom

-22.26632

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2663

eV/atom

Volume/atom

32.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

20.7089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8816

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294744

Reference Citation

The crystal structure and related material properties of CaTb6IrBr12 were obtained from the Materials Project database (MP-ID: mp-3294744, 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_CaTb6IrBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22743324
_cell_length_b   9.22743258
_cell_length_c   9.22743261
_cell_angle_alpha   106.93704485
_cell_angle_beta   106.93704489
_cell_angle_gamma   106.93703701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTb6IrBr12
_chemical_formula_sum   'Ca1 Tb6 Ir1 Br12'
_cell_volume   655.43775726
_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  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb1  1  0.31280718  0.10322969  0.02143663  1.0
  Tb  Tb2  1  0.02143663  0.31280718  0.10322969  1.0
  Tb  Tb3  1  0.10322969  0.02143663  0.31280718  1.0
  Tb  Tb4  1  0.68719282  0.89677031  0.97856337  1.0
  Tb  Tb5  1  0.97856337  0.68719282  0.89677031  1.0
  Tb  Tb6  1  0.89677031  0.97856337  0.68719282  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.67736326  0.22219850  0.07328601  1.0
  Br  Br9  1  0.07328601  0.67736326  0.22219850  1.0
  Br  Br10  1  0.22219850  0.07328601  0.67736326  1.0
  Br  Br11  1  0.32263674  0.77780150  0.92671399  1.0
  Br  Br12  1  0.92671399  0.32263674  0.77780150  1.0
  Br  Br13  1  0.77780150  0.92671399  0.32263674  1.0
  Br  Br14  1  0.45645791  0.15699605  0.37527544  1.0
  Br  Br15  1  0.37527544  0.45645791  0.15699605  1.0
  Br  Br16  1  0.15699605  0.37527544  0.45645791  1.0
  Br  Br17  1  0.54354209  0.84300395  0.62472456  1.0
  Br  Br18  1  0.62472456  0.54354209  0.84300395  1.0
  Br  Br19  1  0.84300395  0.62472456  0.54354209  1.0

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