Tb2AlNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069297 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb2AlNi2

MP-ID

mp-1069297

Elements

Sites

Density

8.2532

g/cm³

Volume

93.00

Å³

Cell a

5.3635

Cell b

5.3635

Cell c

5.3635

α Angle

134.19

β Angle

119.90

γ Angle

78.72

Space Group

Immm

Point Group

mmm

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
19.69	4.5084	13.5	(0,1,-1)
21.43	4.1468	9.3	(1,1,-1)
27.05	3.2965	79.1	(1,-1,0)
33.36	2.6857	14.0	(1,-1,1)
34.77	2.5805	100.0	(2,0,-1)
36.56	2.4581	32.0	(1,2,-2)
39.08	2.3050	48.4	(2,1,-2)
40.00	2.2542	48.9	(0,2,-2)
41.43	2.1794	41.0	(1,-2,1)
43.34	2.0876	33.1	(1,-1,-1)
43.66	2.0734	11.0	(2,2,-2)
48.03	1.8944	2.7	(2,-1,-1)
48.84	1.8647	2.4	(2,0,-2)
52.11	1.7551	2.2	(2,2,-3)
52.30	1.7491	3.1	(0,3,-2)
55.77	1.6482	6.8	(2,-2,0)
55.87	1.6455	15.1	(2,-2,1)
57.96	1.5912	16.9	(3,0,-2)
58.21	1.5849	11.3	(2,3,-3)
60.01	1.5415	5.3	(3,2,-3)
60.44	1.5317	28.4	(3,-1,-1)
60.53	1.5295	13.9	(1,-3,2)
61.73	1.5028	10.0	(0,3,-3)
63.21	1.4711	7.0	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.52940

eV/atom

Energy/atom

-5.44572

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1684

eV/atom

Volume/atom

18.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.9055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3647

smaller = more stable mixing

VEC

8.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.400

Related Tasks

Related computation task IDs (5)

aaacivye aaaemsto aaaeulzb aaafalok aaafbwhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069297

Reference Citation

The crystal structure and related material properties of Tb2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1069297, 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_Tb2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36346756
_cell_length_b   5.36346756
_cell_length_c   5.36346756
_cell_angle_alpha   134.18710319
_cell_angle_beta   119.90277917
_cell_angle_gamma   78.72410897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2AlNi2
_chemical_formula_sum   'Tb2 Al1 Ni2'
_cell_volume   92.99809865
_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  0.70278944  0.20278944  0.50000000  1.0
  Tb  Tb1  1  0.29721056  0.79721056  0.50000000  1.0
  Al  Al2  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.26630588  0.50000000  0.76630588  1.0
  Ni  Ni4  1  0.73369412  0.50000000  0.23369412  1.0

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