MgNp6TiSb10

High-Entropy Materials HEA

MP-ID: mp-3294795 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

MgNp6TiSb10

MP-ID

mp-3294795

Elements

Sites

Density

9.5218

g/cm³

Volume

472.91

Å³

Cell a

9.3454

Cell b

9.3396

Cell c

6.2522

α Angle

90.07

β Angle

90.06

γ Angle

119.93

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
10.92	8.0989	10.2	(1,0,-1,0)
10.93	8.0939	10.8	(0,1,-1,0)
10.94	8.0881	11.5	(1,-1,0,0)
18.98	4.6760	11.9	(1,1,-2,0)
18.99	4.6727	13.4	(2,-1,-1,0)
19.00	4.6698	12.1	(1,-2,1,0)
21.95	4.0494	1.4	(2,0,-2,0)
21.96	4.0469	1.6	(0,2,-2,0)
21.98	4.0440	1.9	(2,-2,0,0)
23.74	3.7485	21.8	(1,1,-2,-1)
23.76	3.7447	18.2	(2,-1,-1,-1)
23.77	3.7435	18.1	(1,-2,1,1)
23.78	3.7411	20.9	(2,-1,-1,1)
23.79	3.7407	18.5	(1,1,-2,1)
23.80	3.7393	21.5	(1,-2,1,-1)
28.55	3.1261	97.9	(0,0,0,2)
29.17	3.0614	8.6	(2,1,-3,0)
29.18	3.0606	4.2	(1,2,-3,0)
29.19	3.0599	4.9	(3,-1,-2,0)
29.20	3.0581	7.1	(3,-2,-1,0)
29.21	3.0577	8.0	(1,-3,2,0)
29.22	3.0568	5.8	(2,-3,1,0)
30.64	2.9182	1.1	(1,0,-1,-2)
32.54	2.7518	29.9	(2,1,-3,-1)

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Energy Properties

Formation Energy/atom

-0.79574

eV/atom

Energy/atom

-43.70216

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.7022

eV/atom

Volume/atom

26.27

Å³

c/a Ratio

0.6690

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.7320

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048070

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

1.6935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.907%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3375

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.801

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294795

Reference Citation

The crystal structure and related material properties of MgNp6TiSb10 were obtained from the Materials Project database (MP-ID: mp-3294795, 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_MgNp6TiSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34537882
_cell_length_b   9.33961594
_cell_length_c   6.25214786
_cell_angle_alpha   90.06660854
_cell_angle_beta   90.05789978
_cell_angle_gamma   119.93202037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNp6TiSb10
_chemical_formula_sum   'Mg1 Np6 Ti1 Sb10'
_cell_volume   472.91366485
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Np  Np1  1  0.37974293  0.99579116  0.75407695  1.0
  Np  Np2  1  0.38505554  0.38162333  0.24645924  1.0
  Np  Np3  1  0.99743803  0.61372981  0.24822667  1.0
  Np  Np4  1  0.00256197  0.38627019  0.75177333  1.0
  Np  Np5  1  0.61494446  0.61837667  0.75354076  1.0
  Np  Np6  1  0.62025707  0.00420884  0.24592305  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb8  1  0.66648500  0.33177053  0.50529819  1.0
  Sb  Sb9  1  0.33386988  0.66828360  0.00316095  1.0
  Sb  Sb10  1  0.74256157  0.00321999  0.74165616  1.0
  Sb  Sb11  1  0.73987683  0.74053805  0.25686892  1.0
  Sb  Sb12  1  0.33351500  0.66822947  0.49470181  1.0
  Sb  Sb13  1  0.66613012  0.33171640  0.99683905  1.0
  Sb  Sb14  1  0.25743843  0.99678001  0.25834384  1.0
  Sb  Sb15  1  0.26012317  0.25946195  0.74313108  1.0
  Sb  Sb16  1  0.99805556  0.73935466  0.74147885  1.0
  Sb  Sb17  1  0.00194444  0.26064534  0.25852115  1.0

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