TbAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-11538 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TbAlNi

MP-ID

mp-11538

Elements

Sites

Density

7.5318

g/cm³

Volume

161.78

Å³

Cell a

6.9369

Cell b

6.9369

Cell c

3.8821

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.75	6.0075	14.5	(1,0,-1,0)
22.91	3.8821	27.6	(0,0,0,1)
25.68	3.4685	35.0	(2,-1,-1,0)
29.74	3.0038	12.1	(0,2,-2,0)
29.74	3.0038	24.3	(2,0,-2,0)
34.68	2.5865	94.9	(2,-1,-1,1)
37.87	2.3757	100.0	(2,0,-2,1)
39.70	2.2706	26.7	(3,-2,-1,0)
39.70	2.2706	5.3	(3,-1,-2,0)
45.28	2.0025	10.8	(3,-3,0,0)
45.28	2.0025	5.4	(3,0,-3,0)
46.32	1.9600	8.6	(2,-3,1,1)
46.32	1.9600	8.6	(3,-1,-2,1)
46.80	1.9411	22.3	(0,0,0,2)
51.34	1.7797	1.0	(3,0,-3,1)
52.79	1.7342	2.5	(2,-4,2,0)
52.79	1.7342	4.9	(4,-2,-2,0)
54.15	1.6939	9.3	(2,-1,-1,2)
55.12	1.6662	12.6	(3,-4,1,0)
55.12	1.6662	12.6	(4,-1,-3,0)
56.44	1.6303	12.1	(2,0,-2,2)
58.27	1.5834	1.2	(2,2,-4,1)
60.46	1.5311	18.2	(3,-4,1,1)
60.46	1.5311	18.2	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.58997

eV/atom

Energy/atom

-5.31116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2540

eV/atom

Volume/atom

17.98

Å³

c/a Ratio

0.5596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.3360

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3344

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmsag aaadsrdb aaaembku aaaeuimz aaafxhvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11538

Reference Citation

The crystal structure and related material properties of TbAlNi were obtained from the Materials Project database (MP-ID: mp-11538, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93690090
_cell_length_b   6.93690191
_cell_length_c   3.88212196
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlNi
_chemical_formula_sum   'Tb3 Al3 Ni3'
_cell_volume   161.78224208
_cell_formula_units_Z   3
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  0.58154717  0.00000000  0.50000000  1.0
  Tb  Tb1  1  0.41845283  0.41845283  0.50000000  1.0
  Tb  Tb2  1  -0.00000000  0.58154717  0.50000000  1.0
  Al  Al3  1  0.23201036  0.00000000  -0.00000000  1.0
  Al  Al4  1  0.76798964  0.76798964  -0.00000000  1.0
  Al  Al5  1  -0.00000000  0.23201036  0.00000000  1.0
  Ni  Ni6  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni8  1  0.66666700  0.33333300  0.00000000  1.0

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