Tb(YIn)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296397 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb(YIn)4

MP-ID

mp-3296397

Elements

Sites

Density

6.4765

g/cm³

Volume

499.36

Å³

Cell a

9.2877

Cell b

9.2877

Cell c

6.6908

α Angle

90.00

β Angle

90.00

γ Angle

120.09

Space Group

Cmcm

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
10.99	8.0472	7.5	(1,-1,0,0)
17.25	5.1418	2.6	(0,1,-1,1)
17.25	5.1418	2.6	(1,0,-1,1)
22.09	4.0236	3.4	(2,-2,0,0)
26.65	3.3454	18.4	(0,0,0,2)
29.39	3.0391	1.2	(3,-1,-2,0)
32.34	2.7684	26.4	(3,-2,-1,1)
32.35	2.7670	12.4	(3,-1,-2,1)
32.38	2.7647	24.0	(2,1,-3,1)
33.00	2.7144	100.0	(2,-1,-1,2)
33.02	2.7131	57.7	(1,1,-2,2)
33.40	2.6824	48.6	(3,-3,0,0)
33.45	2.6786	91.5	(3,0,-3,0)
40.07	2.2502	1.2	(3,-2,-1,2)
40.08	2.2495	2.9	(3,-1,-2,2)
42.71	2.1170	3.1	(4,-3,-1,1)
42.75	2.1153	9.7	(4,-1,-3,1)
42.78	2.1139	9.9	(3,1,-4,1)
43.23	2.0927	4.3	(3,-3,0,2)
43.27	2.0909	7.0	(3,0,-3,2)
45.13	2.0090	1.3	(4,0,-4,0)
47.68	1.9075	32.9	(4,-2,-2,2)
47.72	1.9057	11.1	(2,2,-4,2)
50.77	1.7984	7.3	(3,-2,-1,3)

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Energy Properties

Formation Energy/atom

-0.58182

eV/atom

Energy/atom

-23.11462

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1146

eV/atom

Volume/atom

27.74

Å³

c/a Ratio

0.7204

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.6072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2924

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

Y-rich Multi-Component

Matrix Element

Y · 0.444

Related Tasks

Related computation task IDs (1)

aaahfoin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296397

Reference Citation

The crystal structure and related material properties of Tb(YIn)4 were obtained from the Materials Project database (MP-ID: mp-3296397, 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_Tb(YIn)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28772555
_cell_length_b   9.28772559
_cell_length_c   6.69078407
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09322105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(YIn)4
_chemical_formula_sum   'Tb2 Y8 In8'
_cell_volume   499.36450596
_cell_formula_units_Z   2
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  0.71342679  0.71342679  0.75000000  1.0
  Tb  Tb1  1  0.28657321  0.28657321  0.25000000  1.0
  Y  Y2  1  0.33325134  0.66674866  0.50000000  1.0
  Y  Y3  1  0.66674866  0.33325134  0.50000000  1.0
  Y  Y4  1  0.66674866  0.33325134  0.00000000  1.0
  Y  Y5  1  0.33325134  0.66674866  0.00000000  1.0
  Y  Y6  1  0.28556628  0.99977402  0.75000000  1.0
  Y  Y7  1  0.71443372  0.00022598  0.25000000  1.0
  Y  Y8  1  0.99977402  0.28556628  0.75000000  1.0
  Y  Y9  1  0.00022598  0.71443372  0.25000000  1.0
  In  In10  1  0.00000000  0.00000000  0.50000000  1.0
  In  In11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.62488609  0.99964668  0.75000000  1.0
  In  In13  1  0.37511391  0.00035332  0.25000000  1.0
  In  In14  1  0.99964668  0.62488609  0.75000000  1.0
  In  In15  1  0.00035332  0.37511391  0.25000000  1.0
  In  In16  1  0.37436524  0.37436524  0.75000000  1.0
  In  In17  1  0.62563476  0.62563476  0.25000000  1.0

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