Tb2Ni2Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068217 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb2Ni2Sn

MP-ID

mp-1068217

Elements

Sites

Density

9.2602

g/cm³

Volume

99.33

Å³

Cell a

4.2541

Cell b

5.4466

Cell c

5.4466

α Angle

62.19

β Angle

67.01

γ Angle

67.01

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
23.50	3.7859	5.0	(1,0,0)
26.26	3.3931	15.1	(1,1,0)
31.81	2.8128	18.1	(0,1,-1)
34.13	2.6271	100.0	(1,0,-1)
36.18	2.4831	28.5	(0,2,1)
38.67	2.3285	13.3	(0,2,0)
38.82	2.3196	13.4	(1,-1,-1)
39.93	2.2578	41.7	(1,1,-1)
42.50	2.1270	25.7	(2,1,1)
43.61	2.0754	9.9	(0,2,2)
49.86	1.8291	1.3	(0,2,-1)
53.40	1.7159	6.3	(1,2,-1)
54.05	1.6966	8.5	(2,2,0)
54.98	1.6700	1.2	(0,3,1)
57.01	1.6154	15.7	(2,0,-1)
57.91	1.5924	3.1	(0,3,2)
58.18	1.5857	11.5	(1,1,-2)
58.80	1.5704	7.4	(2,1,-1)
59.55	1.5523	12.2	(0,3,0)
59.79	1.5467	5.8	(1,-2,-2)
62.53	1.4855	6.7	(2,-1,-1)
66.48	1.4064	5.5	(0,2,-2)
67.54	1.3868	1.1	(2,2,-1)
67.72	1.3836	2.1	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.58424

eV/atom

Energy/atom

-5.55335

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8313

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

1.2803

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

2.1985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4054

smaller = more stable mixing

VEC

8.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.760

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)

aaaciujm aaaemsvn aaaeukck aaafapql aaafsajl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068217

Reference Citation

The crystal structure and related material properties of Tb2Ni2Sn were obtained from the Materials Project database (MP-ID: mp-1068217, 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_Tb2Ni2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25408285
_cell_length_b   5.44656248
_cell_length_c   5.44656248
_cell_angle_alpha   62.18576438
_cell_angle_beta   67.01257131
_cell_angle_gamma   67.01257131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Ni2Sn
_chemical_formula_sum   'Tb2 Ni2 Sn1'
_cell_volume   99.33434996
_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  0.79789175  0.70210825  0.70210825  1.0
  Tb  Tb1  1  0.20210825  0.29789175  0.29789175  1.0
  Ni  Ni2  1  0.50000000  0.28885001  0.71114999  1.0
  Ni  Ni3  1  0.50000000  0.71114999  0.28885001  1.0
  Sn  Sn4  1  0.00000000  -0.00000000  0.00000000  1.0

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