NdSbTe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018814 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NdSbTe

MP-ID

mp-1018814

Elements

Sites

Density

7.2215

g/cm³

Volume

181.01

Å³

Cell a

4.3426

Cell b

4.3426

Cell c

9.5988

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

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
22.47	3.9565	12.2	(1,0,1)
27.70	3.2201	15.4	(1,0,2)
27.88	3.1996	44.3	(0,0,3)
29.08	3.0707	23.1	(1,1,0)
30.57	2.9247	100.0	(1,1,1)
34.68	2.5866	88.9	(1,1,2)
34.83	2.5759	62.2	(1,0,3)
37.48	2.3997	3.6	(0,0,4)
41.59	2.1713	61.0	(2,0,0)
43.07	2.1003	5.3	(1,0,4)
47.35	1.9198	1.6	(0,0,5)
47.78	1.9035	3.4	(2,1,1)
48.12	1.8908	8.4	(1,1,4)
50.71	1.8003	5.7	(2,1,2)
50.82	1.7967	33.3	(2,0,3)
52.09	1.7558	15.0	(1,0,5)
55.34	1.6602	32.8	(2,1,3)
56.54	1.6278	5.8	(1,1,5)
57.22	1.6100	4.1	(2,0,4)
60.28	1.5353	20.2	(2,2,0)
61.42	1.5096	3.7	(2,1,4)
61.80	1.5012	14.3	(1,0,6)
64.83	1.4382	2.4	(2,0,5)
65.83	1.4188	8.8	(1,1,6)

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Energy Properties

Formation Energy/atom

-1.31959

eV/atom

Energy/atom

-5.33307

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2086

eV/atom

Volume/atom

30.17

Å³

c/a Ratio

2.2104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

58.382

GPa

G_VRH

24.695

GPa

Young's Modulus E

64.930

GPa

Poisson Ratio ν

0.315

Pugh Ratio K/G

2.364

Vickers Hardness Est.

1.770

GPa

Ductility

Brittle

Anisotropy

2.245

Lame λ

41.919

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4412

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.315

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2450

Homogeneous Poisson ν

0.3150

Debye Temperature

225.5

Sound Velocity

2,069.4

m/s

Homogeneity

0.3150

Related Tasks

Related computation task IDs (5)

aaadmmrr aaadsulw aaaegrwg aaaeuqqa aaafsamd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018814

Reference Citation

The crystal structure and related material properties of NdSbTe were obtained from the Materials Project database (MP-ID: mp-1018814, 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_NdSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34256079
_cell_length_b   4.34256079
_cell_length_c   9.59876622
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSbTe
_chemical_formula_sum   'Nd2 Sb2 Te2'
_cell_volume   181.01194204
_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
  Nd  Nd0  1  0.75000000  0.75000000  0.72527875  1.0
  Nd  Nd1  1  0.25000000  0.25000000  0.27472125  1.0
  Sb  Sb2  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb3  1  0.25000000  0.75000000  -0.00000000  1.0
  Te  Te4  1  0.75000000  0.75000000  0.37531027  1.0
  Te  Te5  1  0.25000000  0.25000000  0.62468973  1.0

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