TbUZnSb4

High-Entropy Materials HEA

MP-ID: mp-3248716 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

TbUZnSb4

MP-ID

mp-3248716

Elements

Sites

Density

8.4339

g/cm³

Volume

186.93

Å³

Cell a

4.3143

Cell b

4.3089

Cell c

10.0554

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
8.79	10.0554	6.7	(0,0,1)
17.64	5.0277	5.3	(0,0,2)
20.59	4.3143	2.7	(1,0,0)
22.42	3.9648	8.9	(1,0,1)
22.45	3.9606	8.4	(0,1,1)
26.59	3.3518	11.5	(0,0,3)
27.24	3.2741	8.7	(1,0,2)
27.26	3.2717	11.2	(0,1,2)
29.29	3.0488	11.7	(1,1,0)
30.64	2.9176	19.5	(1,1,1)
33.87	2.6469	15.2	(1,0,3)
33.88	2.6456	15.2	(0,1,3)
34.40	2.6069	100.0	(1,1,2)
35.72	2.5138	10.1	(0,0,4)
41.58	2.1720	3.1	(1,0,4)
41.59	2.1713	2.3	(0,1,4)
41.88	2.1571	20.3	(2,0,0)
41.93	2.1545	20.3	(0,2,0)
45.77	1.9824	1.0	(2,0,2)
45.82	1.9803	1.0	(0,2,2)
48.03	1.8944	2.4	(2,1,1)
48.06	1.8930	2.5	(1,2,1)
50.04	1.8228	10.4	(1,0,5)
50.05	1.8224	10.6	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.64372

eV/atom

Energy/atom

-32.48720

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.4872

eV/atom

Volume/atom

26.70

Å³

c/a Ratio

2.3307

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7413

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

3.0812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3642

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248716

Reference Citation

The crystal structure and related material properties of TbUZnSb4 were obtained from the Materials Project database (MP-ID: mp-3248716, 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_TbUZnSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31427570
_cell_length_b   4.30891411
_cell_length_c   10.05536185
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbUZnSb4
_chemical_formula_sum   'Tb1 U1 Zn1 Sb4'
_cell_volume   186.92760217
_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  0.00000000  0.50000000  0.24220159  1.0
  U  U1  1  0.50000000  0.00000000  0.75240925  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.49956602  1.0
  Sb  Sb3  1  0.50000000  0.00000000  0.34571138  1.0
  Sb  Sb4  1  0.00000000  0.50000000  0.66104786  1.0
  Sb  Sb5  1  0.50000000  0.50000000  0.99977000  1.0
  Sb  Sb6  1  0.00000000  0.00000000  0.99929389  1.0

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