LiNp6TiSb10

High-Entropy Materials HEA

MP-ID: mp-3294015 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

LiNp6TiSb10

MP-ID

mp-3294015

Elements

Sites

Density

9.6175

g/cm³

Volume

465.21

Å³

Cell a

9.2975

Cell b

9.3019

Cell c

6.1979

α Angle

89.84

β Angle

89.84

γ Angle

119.78

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
10.96	8.0732	12.3	(0,1,-1,0)
10.96	8.0694	12.0	(1,0,-1,0)
11.00	8.0449	13.4	(1,-1,0,0)
19.02	4.6651	13.1	(1,1,-2,0)
19.08	4.6509	13.9	(1,-2,1,0)
19.09	4.6487	13.7	(2,-1,-1,0)
22.02	4.0366	1.1	(0,2,-2,0)
22.03	4.0347	1.0	(2,0,-2,0)
22.10	4.0225	1.4	(2,-2,0,0)
23.81	3.7370	25.2	(1,1,-2,1)
23.89	3.7248	16.5	(1,-2,1,-1)
23.90	3.7237	17.0	(2,-1,-1,1)
23.94	3.7175	17.7	(1,1,-2,-1)
23.95	3.7152	23.0	(1,-2,1,1)
23.96	3.7140	23.9	(2,-1,-1,-1)
28.81	3.0989	100.0	(0,0,0,2)
29.24	3.0538	7.0	(1,2,-3,0)
29.25	3.0532	8.1	(2,1,-3,0)
29.31	3.0472	7.5	(1,-3,2,0)
29.33	3.0456	7.1	(3,-1,-2,0)
29.35	3.0426	6.7	(2,-3,1,0)
29.36	3.0416	7.6	(3,-2,-1,0)
30.86	2.8976	1.2	(0,1,-1,2)
30.86	2.8975	1.3	(1,0,-1,2)

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Energy Properties

Formation Energy/atom

-0.81376

eV/atom

Energy/atom

-43.62114

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.6211

eV/atom

Volume/atom

25.85

Å³

c/a Ratio

0.6666

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.3353

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048010

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

0.9965

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3685

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294015

Reference Citation

The crystal structure and related material properties of LiNp6TiSb10 were obtained from the Materials Project database (MP-ID: mp-3294015, 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_LiNp6TiSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29747947
_cell_length_b   9.30189549
_cell_length_c   6.19786973
_cell_angle_alpha   89.84382430
_cell_angle_beta   89.84437199
_cell_angle_gamma   119.78244879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNp6TiSb10
_chemical_formula_sum   'Li1 Np6 Ti1 Sb10'
_cell_volume   465.21237479
_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
  Li  Li0  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np1  1  0.61794277  0.00243603  0.25189988  1.0
  Np  Np2  1  0.38205723  0.99756397  0.74810012  1.0
  Np  Np3  1  0.99998914  0.61666932  0.25242270  1.0
  Np  Np4  1  0.00001086  0.38333068  0.74757730  1.0
  Np  Np5  1  0.38352846  0.38324150  0.25277053  1.0
  Np  Np6  1  0.61647154  0.61675850  0.74722947  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.25630209  0.99930501  0.24648668  1.0
  Sb  Sb9  1  0.74369791  0.00069499  0.75351332  1.0
  Sb  Sb10  1  0.00000288  0.25765476  0.24596781  1.0
  Sb  Sb11  1  0.99999712  0.74234524  0.75403219  1.0
  Sb  Sb12  1  0.74405358  0.74470668  0.24786277  1.0
  Sb  Sb13  1  0.25594642  0.25529332  0.75213723  1.0
  Sb  Sb14  1  0.33390770  0.66653469  0.00205847  1.0
  Sb  Sb15  1  0.66609230  0.33346531  0.99794153  1.0
  Sb  Sb16  1  0.66776100  0.33198219  0.50073117  1.0
  Sb  Sb17  1  0.33223900  0.66801781  0.49926883  1.0

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