NdTi2(Nb2Sn3)2

High-Entropy Materials HEA

MP-ID: mp-3252386 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdTi2(Nb2Sn3)2

MP-ID

mp-3252386

Elements

Sites

Density

7.8743

g/cm³

Volume

279.18

Å³

Cell a

5.7788

Cell b

5.7829

Cell c

9.6441

α Angle

90.00

β Angle

90.00

γ Angle

119.98

Space Group

Cmmm

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
9.17	9.6441	1.6	(0,0,0,1)
17.71	5.0094	5.9	(0,1,-1,0)
19.98	4.4429	1.2	(1,0,-1,1)
25.64	3.4740	1.1	(0,1,-1,2)
25.65	3.4728	11.2	(1,0,-1,2)
27.75	3.2147	16.1	(0,0,0,3)
30.93	2.8915	100.0	(1,1,-2,0)
30.95	2.8894	28.3	(2,-1,-1,0)
33.11	2.7055	20.5	(0,1,-1,3)
33.12	2.7050	41.3	(1,0,-1,3)
35.85	2.5047	20.0	(0,2,-2,0)
35.88	2.5029	44.8	(2,0,-2,0)
36.22	2.4798	74.6	(1,1,-2,2)
36.24	2.4785	65.9	(2,-1,-1,2)
37.30	2.4110	52.9	(0,0,0,4)
40.59	2.2227	43.3	(0,2,-2,2)
40.61	2.2215	78.4	(2,0,-2,2)
41.57	2.1725	15.6	(0,1,-1,4)
41.58	2.1722	11.8	(1,0,-1,4)
42.03	2.1498	10.8	(1,1,-2,3)
42.03	2.1498	10.8	(1,-2,1,3)
42.05	2.1490	10.9	(2,-1,-1,3)
45.93	1.9758	8.6	(0,2,-2,3)
45.95	1.9749	8.2	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.40619

eV/atom

Energy/atom

-23.69133

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6913

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

1.6689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

13.2587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.565%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2487

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.116

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252386

Reference Citation

The crystal structure and related material properties of NdTi2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3252386, 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_NdTi2(Nb2Sn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77878052
_cell_length_b   5.78293398
_cell_length_c   9.64413015
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97623268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTi2(Nb2Sn3)2
_chemical_formula_sum   'Nd1 Ti2 Nb4 Sn6'
_cell_volume   279.17857789
_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  0.00000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.74967786  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.25032214  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.75021240  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.75021240  1.0
  Nb  Nb5  1  0.00000000  0.50000000  0.24978760  1.0
  Nb  Nb6  1  0.50000000  0.50000000  0.24978760  1.0
  Sn  Sn7  1  0.66392705  0.32785309  0.50000000  1.0
  Sn  Sn8  1  0.33607295  0.67214691  0.50000000  1.0
  Sn  Sn9  1  0.66491977  0.32983755  0.00000000  1.0
  Sn  Sn10  1  0.33508023  0.67016245  0.00000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67390125  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32609875  1.0

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