TbTa4(NbSn3)2

High-Entropy Materials HEA

MP-ID: mp-3249640 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

TbTa4(NbSn3)2

MP-ID

mp-3249640

Elements

Sites

Density

10.6889

g/cm³

Volume

276.65

Å³

Cell a

5.7638

Cell b

5.7666

Cell c

9.6126

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.20	9.6126	22.3	(0,0,0,1)
17.76	4.9932	7.8	(1,-1,0,0)
17.76	4.9932	7.8	(0,1,-1,0)
18.46	4.8063	29.1	(0,0,0,2)
20.04	4.4311	1.1	(1,-1,0,1)
20.05	4.4294	8.2	(1,0,-1,1)
25.73	3.4628	6.0	(1,-1,0,2)
27.84	3.2042	11.6	(0,0,0,3)
31.02	2.8833	24.5	(1,-2,1,0)
31.03	2.8819	28.6	(2,-1,-1,0)
32.42	2.7618	2.6	(1,-2,1,1)
33.22	2.6967	27.9	(1,-1,0,3)
33.23	2.6963	16.1	(1,0,-1,3)
35.97	2.4966	38.8	(2,-2,0,0)
35.97	2.4966	38.8	(0,2,-2,0)
35.99	2.4954	38.4	(2,0,-2,0)
36.33	2.4725	32.7	(1,-2,1,2)
36.35	2.4716	100.0	(2,-1,-1,2)
37.21	2.4164	3.7	(2,-2,0,1)
37.23	2.4153	1.9	(2,0,-2,1)
37.42	2.4032	65.5	(0,0,0,4)
40.73	2.2155	61.9	(2,-2,0,2)
40.73	2.2155	61.9	(0,2,-2,2)
40.74	2.2147	62.3	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.27643

eV/atom

Energy/atom

-32.85636

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-32.8564

eV/atom

Volume/atom

21.28

Å³

c/a Ratio

1.6678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sn · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

1.6954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2697

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.598

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249640

Reference Citation

The crystal structure and related material properties of TbTa4(NbSn3)2 were obtained from the Materials Project database (MP-ID: mp-3249640, 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_TbTa4(NbSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76378823
_cell_length_b   5.76662010
_cell_length_c   9.61259069
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01625907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTa4(NbSn3)2
_chemical_formula_sum   'Tb1 Ta4 Nb2 Sn6'
_cell_volume   276.64910051
_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  0.00000000  0.99947732  1.0
  Ta  Ta1  1  0.00000000  0.50000000  0.75100156  1.0
  Ta  Ta2  1  0.50000000  0.50000000  0.75090123  1.0
  Ta  Ta3  1  0.50000000  0.00000000  0.75090123  1.0
  Ta  Ta4  1  0.00000000  0.50000000  0.24952154  1.0
  Nb  Nb5  1  0.50000000  0.50000000  0.24952205  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.24952205  1.0
  Sn  Sn7  1  0.66764189  0.33382095  0.50052436  1.0
  Sn  Sn8  1  0.33235811  0.66617905  0.50052436  1.0
  Sn  Sn9  1  0.66696596  0.33348248  0.99981461  1.0
  Sn  Sn10  1  0.33303404  0.66651752  0.99981461  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67139960  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32707347  1.0

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