LaNiP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1102069 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaNiP

MP-ID

mp-1102069

Elements

Sites

Density

6.6168

g/cm³

Volume

229.45

Å³

Cell a

4.0121

Cell b

4.0121

Cell c

16.4592

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
21.60	4.1148	3.2	(0,0,0,4)
25.64	3.4746	11.5	(1,-1,0,0)
25.64	3.4746	23.0	(1,0,-1,0)
26.21	3.3997	1.2	(1,-1,0,1)
26.21	3.3997	2.3	(1,0,-1,1)
30.45	2.9354	2.9	(1,0,-1,3)
33.76	2.6547	50.0	(1,-1,0,4)
33.76	2.6547	100.0	(1,0,-1,4)
37.64	2.3897	1.2	(1,0,-1,5)
44.01	2.0574	18.6	(0,0,0,8)
45.20	2.0061	34.4	(2,-1,-1,0)
45.20	2.0061	17.2	(1,1,-2,0)
50.62	1.8032	1.8	(2,-1,-1,4)
51.63	1.7703	10.7	(1,0,-1,8)
52.69	1.7373	1.7	(2,-2,0,0)
52.69	1.7373	3.4	(2,0,-2,0)
57.59	1.6005	10.5	(2,-2,0,4)
57.59	1.6005	21.0	(2,0,-2,4)
64.92	1.4363	22.6	(2,-1,-1,8)
64.92	1.4363	11.3	(1,1,-2,8)
71.01	1.3274	1.4	(2,-2,0,8)
71.01	1.3274	2.8	(2,0,-2,8)
71.89	1.3133	1.3	(3,-2,-1,0)
71.89	1.3133	1.3	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-1.16715

eV/atom

Energy/atom

-6.54436

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1709

eV/atom

Volume/atom

19.12

Å³

c/a Ratio

4.1024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.1555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4622

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.409

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadmzni aaadsmvx aaaekpzk aaaeucla aaafxakj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102069

Reference Citation

The crystal structure and related material properties of LaNiP were obtained from the Materials Project database (MP-ID: mp-1102069, 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_LaNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01210724
_cell_length_b   4.01210724
_cell_length_c   16.45916914
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001814
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiP
_chemical_formula_sum   'La4 Ni4 P4'
_cell_volume   229.44760356
_cell_formula_units_Z   4
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
  La  La0  1  -0.00000000  -0.00000000  0.50000000  1.0
  La  La1  1  -0.00000000  -0.00000000  0.00000000  1.0
  La  La2  1  -0.00000000  -0.00000000  0.25000000  1.0
  La  La3  1  -0.00000000  -0.00000000  0.75000000  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.37630083  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.62369917  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.87630083  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.12369917  1.0
  P  P8  1  0.33333300  0.66666700  0.87448728  1.0
  P  P9  1  0.66666700  0.33333300  0.12551272  1.0
  P  P10  1  0.66666700  0.33333300  0.37448728  1.0
  P  P11  1  0.33333300  0.66666700  0.62551272  1.0

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