Tb2IO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294294 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Tb2IO6

MP-ID

mp-3294294

Elements

Sites

Density

7.5909

g/cm³

Volume

473.17

Å³

Cell a

5.4833

Cell b

7.6855

Cell c

11.6159

α Angle

75.15

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

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
15.79	5.6139	3.7	(0,0,2)
20.13	4.4117	3.8	(1,1,0)
22.67	3.9227	5.5	(1,0,2)
23.68	3.7578	2.0	(1,1,2)
23.96	3.7144	5.7	(0,2,0)
25.13	3.5438	8.8	(0,2,2)
27.55	3.2376	4.0	(1,1,-2)
28.42	3.1407	99.0	(1,2,1)
28.84	3.0959	1.7	(1,1,3)
28.88	3.0912	100.0	(1,0,3)
29.04	3.0753	3.9	(1,2,0)
31.04	2.8813	2.6	(0,1,4)
31.76	2.8176	13.8	(1,2,-1)
32.12	2.7865	21.4	(0,2,-2)
32.66	2.7417	21.3	(2,0,0)
33.56	2.6702	1.0	(1,2,3)
33.65	2.6634	3.1	(2,0,1)
33.68	2.6611	3.8	(1,1,-3)
34.77	2.5800	18.7	(0,2,4)
35.09	2.5570	4.4	(2,1,1)
35.19	2.5506	2.3	(1,1,4)
36.53	2.4601	1.8	(2,1,-1)
37.02	2.4281	1.5	(0,1,-4)
39.40	2.2870	2.9	(1,3,2)

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Energy Properties

Formation Energy/atom

-2.36181

eV/atom

Energy/atom

-16.01145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0115

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

2.1184

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.9445

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9573

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaahflfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294294

Reference Citation

The crystal structure and related material properties of Tb2IO6 were obtained from the Materials Project database (MP-ID: mp-3294294, 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_Tb2IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48333140
_cell_length_b   7.68553110
_cell_length_c   11.61585071
_cell_angle_alpha   75.14880127
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2IO6
_chemical_formula_sum   'Tb8 I4 O24'
_cell_volume   473.16632421
_cell_formula_units_Z   4
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
  Tb  Tb0  1  0.74373578  0.00000000  0.75000000  1.0
  Tb  Tb1  1  0.25626422  0.00000000  0.25000000  1.0
  Tb  Tb2  1  0.18178397  0.79228466  0.57797475  1.0
  Tb  Tb3  1  0.81821603  0.79228466  0.07797475  1.0
  Tb  Tb4  1  0.68543529  0.50000000  0.75000000  1.0
  Tb  Tb5  1  0.31456471  0.50000000  0.25000000  1.0
  Tb  Tb6  1  0.18178397  0.20771534  0.92202525  1.0
  Tb  Tb7  1  0.81821603  0.20771534  0.42202525  1.0
  I  I8  1  0.25694910  0.72193889  0.88598753  1.0
  I  I9  1  0.74305090  0.72193889  0.38598753  1.0
  I  I10  1  0.25694910  0.27806111  0.61401247  1.0
  I  I11  1  0.74305090  0.27806111  0.11401247  1.0
  O  O12  1  0.02949121  0.94353676  0.89787968  1.0
  O  O13  1  0.52844191  0.84167893  0.93333673  1.0
  O  O14  1  0.97050879  0.94353676  0.39787968  1.0
  O  O15  1  0.45357804  0.79213425  0.72712871  1.0
  O  O16  1  0.47155809  0.84167893  0.43333673  1.0
  O  O17  1  0.96505739  0.71190337  0.76261732  1.0
  O  O18  1  0.54642196  0.79213425  0.22712871  1.0
  O  O19  1  0.85172532  0.63197034  0.54746510  1.0
  O  O20  1  0.37350010  0.49155038  0.88751418  1.0
  O  O21  1  0.03494261  0.71190337  0.26261732  1.0
  O  O22  1  0.37350010  0.50844962  0.61248582  1.0
  O  O23  1  0.85172532  0.36802966  0.95253490  1.0
  O  O24  1  0.14827468  0.63197034  0.04746510  1.0
  O  O25  1  0.62649990  0.49155038  0.38751418  1.0
  O  O26  1  0.96505739  0.28809663  0.73738268  1.0
  O  O27  1  0.62649990  0.50844962  0.11248582  1.0
  O  O28  1  0.14827468  0.36802966  0.45253490  1.0
  O  O29  1  0.45357804  0.20786575  0.77287129  1.0
  O  O30  1  0.03494261  0.28809663  0.23738268  1.0
  O  O31  1  0.52844191  0.15832107  0.56666327  1.0
  O  O32  1  0.54642196  0.20786575  0.27287129  1.0
  O  O33  1  0.02949121  0.05646324  0.60212032  1.0
  O  O34  1  0.47155809  0.15832107  0.06666327  1.0
  O  O35  1  0.97050879  0.05646324  0.10212032  1.0

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