TbNd6AlI12

High-Entropy Materials HEA

MP-ID: mp-3296959 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

TbNd6AlI12

MP-ID

mp-3296959

Elements

Sites

Density

5.2466

g/cm³

Volume

814.74

Å³

Cell a

9.9788

Cell b

9.9788

Cell c

9.9788

α Angle

107.55

β Angle

107.55

γ Angle

107.55

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
10.31	8.5815	2.3	(1,0,0)
10.99	8.0501	22.0	(1,0,-1)
15.09	5.8712	14.0	(1,1,-1)
17.49	5.0711	1.2	(1,1,0)
18.71	4.7436	10.0	(2,0,-1)
19.10	4.6477	2.6	(2,-1,-1)
20.70	4.2908	1.9	(2,0,0)
22.08	4.0251	3.7	(2,0,-2)
23.49	3.7865	5.7	(2,1,-1)
24.43	3.6441	15.1	(2,-1,-2)
24.43	3.6441	2.6	(2,1,-2)
24.53	3.6293	3.2	(1,1,1)
26.95	3.3086	14.3	(2,1,0)
28.31	3.1527	50.0	(1,0,-3)
28.31	3.1527	100.0	(3,0,-1)
29.10	3.0691	6.8	(3,0,-2)
29.35	3.0427	1.1	(2,1,-3)
29.35	3.0427	2.0	(3,-1,-2)
30.45	2.9356	3.6	(2,2,-2)
32.46	2.7579	7.4	(3,1,-2)
33.16	2.7014	6.5	(3,-2,-2)
33.54	2.6716	5.0	(2,1,1)
35.04	2.5611	6.0	(3,1,-3)
36.19	2.4820	2.6	(4,-1,-1)

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Energy Properties

Formation Energy/atom

-1.45026

eV/atom

Energy/atom

-26.90880

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9088

eV/atom

Volume/atom

40.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 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

2.6430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.376%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7252

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfped

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296959

Reference Citation

The crystal structure and related material properties of TbNd6AlI12 were obtained from the Materials Project database (MP-ID: mp-3296959, 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_TbNd6AlI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97884030
_cell_length_b   9.97884051
_cell_length_c   9.97884146
_cell_angle_alpha   107.55267571
_cell_angle_beta   107.55267319
_cell_angle_gamma   107.55267685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNd6AlI12
_chemical_formula_sum   'Tb1 Nd6 Al1 I12'
_cell_volume   814.73613494
_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
  Tb  Tb0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.89470341  0.96741704  0.68289310  1.0
  Nd  Nd2  1  0.96741704  0.68289310  0.89470341  1.0
  Nd  Nd3  1  0.68289310  0.89470341  0.96741704  1.0
  Nd  Nd4  1  0.10529659  0.03258296  0.31710690  1.0
  Nd  Nd5  1  0.03258296  0.31710690  0.10529659  1.0
  Nd  Nd6  1  0.31710690  0.10529659  0.03258296  1.0
  Al  Al7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.52621749  0.83344706  0.60515279  1.0
  I  I9  1  0.83344706  0.60515279  0.52621749  1.0
  I  I10  1  0.60515279  0.52621749  0.83344706  1.0
  I  I11  1  0.47378251  0.16655294  0.39484721  1.0
  I  I12  1  0.16655294  0.39484721  0.47378251  1.0
  I  I13  1  0.39484721  0.47378251  0.16655294  1.0
  I  I14  1  0.68524910  0.23090353  0.07485858  1.0
  I  I15  1  0.23090353  0.07485858  0.68524910  1.0
  I  I16  1  0.07485858  0.68524910  0.23090353  1.0
  I  I17  1  0.31475090  0.76909647  0.92514142  1.0
  I  I18  1  0.76909647  0.92514142  0.31475090  1.0
  I  I19  1  0.92514142  0.31475090  0.76909647  1.0

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