MgNp3Sb5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294701 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

MgNp3Sb5

MP-ID

mp-3294701

Elements

Sites

Density

9.4659

g/cm³

Volume

471.57

Å³

Cell a

9.3671

Cell b

9.3671

Cell c

6.2060

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
10.91	8.1121	18.0	(1,0,-1,0)
18.95	4.6835	10.1	(2,-1,-1,0)
18.95	4.6835	5.1	(1,-2,1,0)
23.80	3.7384	33.3	(2,-1,-1,1)
28.77	3.1030	31.2	(0,0,0,2)
29.12	3.0661	11.7	(3,-1,-2,0)
30.85	2.8982	1.4	(1,0,-1,2)
32.57	2.7489	97.5	(3,-1,-2,1)
33.13	2.7040	98.8	(3,0,-3,0)
34.68	2.5868	100.0	(2,-1,-1,2)
36.46	2.4645	11.5	(2,0,-2,2)
40.08	2.2499	4.3	(4,-1,-3,0)
40.08	2.2499	2.1	(3,-4,1,0)
41.20	2.1910	10.2	(4,-2,-2,1)
42.75	2.1152	27.8	(4,-1,-3,1)
42.75	2.1152	13.9	(3,-4,1,1)
44.44	2.0386	17.9	(3,0,-3,2)
48.08	1.8923	5.7	(2,-1,-1,3)
48.72	1.8692	15.2	(4,-2,-2,2)
48.72	1.8692	7.6	(2,-4,2,2)
51.25	1.7826	7.9	(5,-2,-3,1)
51.25	1.7826	4.0	(3,-5,2,1)
53.43	1.7149	24.3	(3,-1,-2,3)
53.86	1.7023	1.4	(5,-4,-1,1)

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Energy Properties

Formation Energy/atom

-0.71891

eV/atom

Energy/atom

-43.13818

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.1382

eV/atom

Volume/atom

26.20

Å³

c/a Ratio

0.6625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.6810

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045980

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

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.0240

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3494

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.907

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.556

Related Tasks

Related computation task IDs (1)

aaahflvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294701

Reference Citation

The crystal structure and related material properties of MgNp3Sb5 were obtained from the Materials Project database (MP-ID: mp-3294701, 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…

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Raw CIF Data

# generated using pymatgen
data_MgNp3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36706245
_cell_length_b   9.36706140
_cell_length_c   6.20601518
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999644
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNp3Sb5
_chemical_formula_sum   'Mg2 Np6 Sb10'
_cell_volume   471.57444653
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np2  1  0.61573992  0.00000000  0.25000000  1.0
  Np  Np3  1  0.38426008  1.00000000  0.75000000  1.0
  Np  Np4  1  0.00000000  0.61573992  0.25000000  1.0
  Np  Np5  1  0.00000000  0.38426008  0.75000000  1.0
  Np  Np6  1  0.38426008  0.38426008  0.25000000  1.0
  Np  Np7  1  0.61573992  0.61573992  0.75000000  1.0
  Sb  Sb8  1  0.26875082  1.00000000  0.25000000  1.0
  Sb  Sb9  1  0.73124918  0.00000000  0.75000000  1.0
  Sb  Sb10  1  0.00000000  0.26875082  0.25000000  1.0
  Sb  Sb11  1  1.00000000  0.73124918  0.75000000  1.0
  Sb  Sb12  1  0.73124918  0.73124918  0.25000000  1.0
  Sb  Sb13  1  0.26875082  0.26875082  0.75000000  1.0
  Sb  Sb14  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb15  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb16  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb17  1  0.33333300  0.66666700  0.50000000  1.0

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