ErNp6ScSb10

High-Entropy Materials HEA

MP-ID: mp-3292551 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

ErNp6ScSb10

MP-ID

mp-3292551

Elements

Sites

Density

9.7406

g/cm³

Volume

486.16

Å³

Cell a

9.4024

Cell b

9.4024

Cell c

6.3500

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.71	5.0074	2.3	(1,0,-1,1)
18.88	4.7012	2.7	(2,-1,-1,0)
18.88	4.7012	1.3	(1,-2,1,0)
21.83	4.0714	4.5	(2,0,-2,0)
23.55	3.7784	19.5	(2,-1,-1,1)
23.55	3.7784	9.7	(1,-2,1,1)
26.00	3.4274	1.3	(2,0,-2,1)
28.10	3.1750	20.7	(0,0,0,2)
29.01	3.0777	3.3	(3,-1,-2,0)
32.32	2.7695	12.9	(3,-1,-2,1)
32.32	2.7695	64.7	(3,-2,-1,1)
33.00	2.7143	61.2	(3,0,-3,0)
33.00	2.7143	30.6	(0,3,-3,0)
34.07	2.6312	100.0	(2,-1,-1,2)
35.87	2.5037	2.7	(2,0,-2,2)
35.87	2.5037	1.4	(0,2,-2,2)
39.92	2.2584	2.0	(4,-1,-3,0)
40.83	2.2099	1.4	(3,-1,-2,2)
40.94	2.2044	9.5	(4,-2,-2,1)
42.48	2.1278	26.1	(4,-1,-3,1)
42.48	2.1278	5.2	(1,-4,3,1)
43.88	2.0631	10.0	(3,0,-3,2)
47.08	1.9301	5.1	(2,-1,-1,3)
48.17	1.8892	24.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.89508

eV/atom

Energy/atom

-45.36910

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.3691

eV/atom

Volume/atom

27.01

Å³

c/a Ratio

0.6754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.3796

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

1.9373

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3513

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292551

Reference Citation

The crystal structure and related material properties of ErNp6ScSb10 were obtained from the Materials Project database (MP-ID: mp-3292551, 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_ErNp6ScSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40242616
_cell_length_b   9.40242536
_cell_length_c   6.34999240
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNp6ScSb10
_chemical_formula_sum   'Er1 Np6 Sc1 Sb10'
_cell_volume   486.16497445
_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
  Er  Er0  1  0.00000000  0.00000000  0.00000000  1.0
  Np  Np1  1  0.38253623  0.00000000  0.75115652  1.0
  Np  Np2  1  0.38253623  0.38253623  0.24884348  1.0
  Np  Np3  1  0.00000000  0.61746377  0.24884348  1.0
  Np  Np4  1  1.00000000  0.38253623  0.75115652  1.0
  Np  Np5  1  0.61746377  0.61746377  0.75115652  1.0
  Np  Np6  1  0.61746377  1.00000000  0.24884348  1.0
  Sc  Sc7  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb8  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb9  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb10  1  0.73250866  0.00000000  0.74411764  1.0
  Sb  Sb11  1  0.73250866  0.73250866  0.25588236  1.0
  Sb  Sb12  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb13  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb14  1  0.26749134  1.00000000  0.25588236  1.0
  Sb  Sb15  1  0.26749134  0.26749134  0.74411764  1.0
  Sb  Sb16  1  1.00000000  0.73250866  0.74411764  1.0
  Sb  Sb17  1  0.00000000  0.26749134  0.25588236  1.0

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