NpSbTe

High-Entropy Materials HEA

MP-ID: mp-1018824 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NpSbTe

MP-ID

mp-1018824

Elements

Sites

Density

9.2270

g/cm³

Volume

175.06

Å³

Cell a

4.3388

Cell b

4.3388

Cell c

9.2990

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
19.09	4.6495	9.8	(0,0,2)
22.61	3.9319	46.2	(1,0,1)
28.13	3.1722	5.1	(1,0,2)
28.80	3.0997	33.5	(0,0,3)
29.11	3.0680	36.3	(1,1,0)
30.69	2.9135	67.3	(1,1,1)
35.04	2.5608	100.0	(1,1,2)
35.60	2.5222	66.6	(1,0,3)
38.73	2.3248	5.8	(0,0,4)
41.41	2.1805	2.6	(1,1,3)
41.63	2.1694	58.0	(2,0,0)
44.20	2.0492	5.7	(1,0,4)
46.18	1.9659	4.6	(2,0,2)
47.89	1.8995	13.8	(2,1,1)
51.00	1.7907	1.8	(2,1,2)
51.41	1.7773	26.8	(2,0,3)
53.61	1.7094	18.3	(1,0,5)
55.90	1.6447	37.2	(2,1,3)
57.99	1.5904	7.7	(1,1,5)
58.16	1.5861	7.2	(2,0,4)
60.34	1.5340	19.5	(2,2,0)
62.33	1.4897	4.2	(2,1,4)
63.77	1.4595	13.1	(1,0,6)
63.90	1.4568	1.9	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.72736

eV/atom

Energy/atom

-7.46739

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.8246

eV/atom

Volume/atom

29.18

Å³

c/a Ratio

2.1432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5105

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.042900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Np · 0.333

Element Family

Actinide

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.080%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3377

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmuxd aaadsaiv aaaemgnu aaaeusqw aaafscrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018824

Reference Citation

The crystal structure and related material properties of NpSbTe were obtained from the Materials Project database (MP-ID: mp-1018824, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NpSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33880711
_cell_length_b   4.33880711
_cell_length_c   9.29900576
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpSbTe
_chemical_formula_sum   'Np2 Sb2 Te2'
_cell_volume   175.05608157
_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
  Np  Np0  1  0.75000000  0.75000000  0.72705908  1.0
  Np  Np1  1  0.25000000  0.25000000  0.27294092  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  0.37106952  1.0
  Te  Te5  1  0.25000000  0.25000000  0.62893048  1.0

Get direct link