TmNp6NbSb10

High-Entropy Materials HEA

MP-ID: mp-3294715 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

TmNp6NbSb10

MP-ID

mp-3294715

Elements

Sites

Density

10.0571

g/cm³

Volume

479.06

Å³

Cell a

9.3799

Cell b

9.3799

Cell c

6.2873

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
18.92	4.6899	1.4	(1,1,-2,0)
21.88	4.0616	6.9	(2,0,-2,0)
23.67	3.7593	26.6	(2,-1,-1,1)
28.39	3.1437	17.9	(0,0,0,2)
29.08	3.0703	2.1	(3,-1,-2,0)
32.45	2.7589	76.4	(3,-1,-2,1)
33.08	2.7077	29.7	(0,3,-3,0)
33.08	2.7077	59.4	(3,0,-3,0)
34.34	2.6113	100.0	(2,-1,-1,2)
36.13	2.4860	3.2	(2,0,-2,2)
40.02	2.2530	1.4	(4,-1,-3,0)
41.08	2.1971	8.8	(4,-2,-2,1)
41.09	2.1965	2.5	(3,-1,-2,2)
42.63	2.1209	30.7	(4,-1,-3,1)
44.14	2.0516	7.1	(3,0,-3,2)
47.52	1.9134	4.7	(2,-1,-1,3)
48.43	1.8796	24.4	(4,-2,-2,2)
48.87	1.8636	3.0	(5,-2,-3,0)
49.79	1.8313	1.5	(3,1,-4,2)
51.12	1.7868	9.4	(5,-2,-3,1)
51.56	1.7726	1.4	(5,-1,-4,0)
52.89	1.7310	19.0	(3,-1,-2,3)
53.73	1.7061	1.3	(5,-1,-4,1)
56.66	1.6246	7.6	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-0.80645

eV/atom

Energy/atom

-46.08776

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.0878

eV/atom

Volume/atom

26.61

Å³

c/a Ratio

0.6703

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.7115

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047410

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

16.4607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3404

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.542

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294715

Reference Citation

The crystal structure and related material properties of TmNp6NbSb10 were obtained from the Materials Project database (MP-ID: mp-3294715, 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_TmNp6NbSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37987353
_cell_length_b   9.37987426
_cell_length_c   6.28729913
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNp6NbSb10
_chemical_formula_sum   'Tm1 Np6 Nb1 Sb10'
_cell_volume   479.05873726
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  Np  Np1  1  0.00000000  0.61567459  0.24590524  1.0
  Np  Np2  1  1.00000000  0.38432541  0.75409476  1.0
  Np  Np3  1  0.38432541  0.00000000  0.75409476  1.0
  Np  Np4  1  0.38432541  0.38432541  0.24590524  1.0
  Np  Np5  1  0.61567459  0.00000000  0.24590524  1.0
  Np  Np6  1  0.61567459  0.61567459  0.75409476  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb8  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb9  1  0.73433262  0.00000000  0.73969841  1.0
  Sb  Sb10  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb11  1  0.26566738  0.26566738  0.73969841  1.0
  Sb  Sb12  1  0.00000000  0.73433262  0.73969841  1.0
  Sb  Sb13  1  0.26566738  0.00000000  0.26030159  1.0
  Sb  Sb14  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb15  1  0.73433262  0.73433262  0.26030159  1.0
  Sb  Sb16  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb17  1  1.00000000  0.26566738  0.26030159  1.0

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