TbNiSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079028 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

TbNiSb2

MP-ID

mp-1079028

Elements

Sites

Density

8.5439

g/cm³

Volume

179.25

Å³

Cell a

4.3832

Cell b

4.3832

Cell c

9.3299

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.48	9.3299	4.0	(0,0,1)
22.41	3.9672	9.1	(1,0,1)
27.93	3.1943	13.4	(1,0,2)
28.70	3.1100	11.1	(0,0,3)
28.81	3.0994	5.1	(1,1,0)
30.39	2.9413	21.5	(1,1,1)
34.75	2.5815	100.0	(1,1,2)
35.39	2.5364	32.2	(1,0,3)
38.60	2.3325	7.2	(0,0,4)
41.12	2.1953	2.9	(1,1,3)
41.19	2.1916	50.3	(2,0,0)
47.39	1.9183	2.6	(2,1,1)
48.87	1.8637	5.8	(1,1,4)
50.50	1.8072	5.1	(2,1,2)
50.98	1.7915	9.1	(2,0,3)
53.36	1.7169	15.4	(1,0,5)
55.41	1.6583	17.7	(2,1,3)
57.72	1.5972	8.8	(2,0,4)
59.67	1.5497	16.5	(2,2,0)
63.48	1.4655	3.1	(1,0,6)
67.14	1.3943	1.1	(3,0,2)
67.38	1.3899	7.6	(1,1,6)
67.53	1.3870	3.9	(2,2,3)
67.59	1.3861	1.0	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.78383

eV/atom

Energy/atom

-5.45283

eV/atom

Energy above Hull

0.0170

eV/atom

Uncorrected Energy

-5.3568

eV/atom

Volume/atom

22.41

Å³

c/a Ratio

2.1286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

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

Sb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3953

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Related Tasks

Related computation task IDs (5)

aaadmnwb aaadsvcl aaaeacmo aaaeukqx aaafcrth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079028

Reference Citation

The crystal structure and related material properties of TbNiSb2 were obtained from the Materials Project database (MP-ID: mp-1079028, 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_TbNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38315900
_cell_length_b   4.38315900
_cell_length_c   9.32993900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNiSb2
_chemical_formula_sum   'Tb2 Ni2 Sb4'
_cell_volume   179.24756077
_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  0.00000000  0.50000000  0.74051900  1.0
  Tb  Tb1  1  0.50000000  0.00000000  0.25948100  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb4  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb5  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb6  1  0.00000000  0.50000000  0.35980200  1.0
  Sb  Sb7  1  0.50000000  0.00000000  0.64019800  1.0

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