NdTa5NbSn6

High-Entropy Materials HEA

MP-ID: mp-3249129 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

NdTa5NbSn6

MP-ID

mp-3249129

Elements

Sites

Density

11.0488

g/cm³

Volume

278.66

Å³

Cell a

5.7784

Cell b

5.7784

Cell c

9.6411

α Angle

90.00

β Angle

90.00

γ Angle

120.04

Space Group

Cmm2

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
9.17	9.6411	4.0	(0,0,0,1)
17.72	5.0053	11.5	(1,-1,0,0)
17.73	5.0020	4.6	(1,0,-1,0)
18.40	4.8206	29.6	(0,0,0,2)
19.99	4.4423	1.5	(1,-1,0,1)
20.00	4.4400	3.0	(1,0,-1,1)
25.66	3.4721	4.9	(1,-1,0,2)
27.76	3.2137	7.3	(0,0,0,3)
30.95	2.8892	25.1	(2,-1,-1,0)
30.97	2.8873	6.6	(1,1,-2,0)
33.13	2.7043	9.2	(1,-1,0,3)
33.13	2.7038	18.2	(1,0,-1,3)
35.88	2.5027	30.5	(2,-2,0,0)
35.91	2.5010	60.2	(2,0,-2,0)
36.25	2.4782	55.3	(2,-1,-1,2)
36.27	2.4770	40.7	(1,1,-2,2)
37.31	2.4103	48.8	(0,0,0,4)
40.62	2.2212	49.6	(2,-2,0,2)
40.64	2.2200	100.0	(2,0,-2,2)
41.59	2.1716	13.2	(1,-1,0,4)
41.59	2.1713	14.3	(1,0,-1,4)
42.05	2.1486	9.6	(2,-1,-1,3)
42.07	2.1478	4.8	(1,1,-2,3)
45.96	1.9746	3.8	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-0.25941

eV/atom

Energy/atom

-34.53543

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5354

eV/atom

Volume/atom

21.44

Å³

c/a Ratio

1.6685

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

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

2.5442

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2672

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.618

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249129

Reference Citation

The crystal structure and related material properties of NdTa5NbSn6 were obtained from the Materials Project database (MP-ID: mp-3249129, 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_NdTa5NbSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77838627
_cell_length_b   5.77838567
_cell_length_c   9.64111378
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.04411465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTa5NbSn6
_chemical_formula_sum   'Nd1 Ta5 Nb1 Sn6'
_cell_volume   278.66197233
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.99958598  1.0
  Ta  Ta1  1  0.00000000  0.50000000  0.75003936  1.0
  Ta  Ta2  1  0.50000000  0.50000000  0.74981083  1.0
  Ta  Ta3  1  0.50000000  0.00000000  0.75003936  1.0
  Ta  Ta4  1  0.00000000  0.50000000  0.25034501  1.0
  Ta  Ta5  1  0.50000000  0.00000000  0.25034501  1.0
  Nb  Nb6  1  0.50000000  0.50000000  0.25031754  1.0
  Sn  Sn7  1  0.66722744  0.33277256  0.50031986  1.0
  Sn  Sn8  1  0.33277256  0.66722744  0.50031986  1.0
  Sn  Sn9  1  0.66683687  0.33316313  0.99990727  1.0
  Sn  Sn10  1  0.33316313  0.66683687  0.99990727  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.66947463  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32958602  1.0

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