NdNi9As2P3

High-Entropy Materials HEA

MP-ID: mp-3296853 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdNi9As2P3

MP-ID

mp-3296853

Elements

Sites

Density

7.6200

g/cm³

Volume

398.90

Å³

Cell a

6.5975

Cell b

6.5973

Cell c

10.5823

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
15.51	5.7138	13.8	(1,0,-1,0)
15.51	5.7136	13.8	(0,1,-1,0)
15.51	5.7134	13.8	(1,-1,0,0)
17.64	5.0277	3.0	(1,0,-1,1)
17.64	5.0276	3.0	(0,1,-1,1)
17.64	5.0274	3.0	(1,-1,0,1)
22.91	3.8822	9.2	(1,0,-1,2)
22.91	3.8822	9.2	(0,1,-1,2)
22.91	3.8821	9.2	(1,-1,0,2)
27.03	3.2989	18.1	(1,1,-2,0)
27.03	3.2987	18.1	(2,-1,-1,0)
27.03	3.2986	18.1	(1,-2,1,0)
29.77	3.0015	1.3	(1,0,-1,3)
29.77	3.0015	1.3	(0,1,-1,3)
29.77	3.0015	1.3	(1,-1,0,3)
31.31	2.8569	31.2	(2,0,-2,0)
31.31	2.8568	31.2	(0,2,-2,0)
31.31	2.8567	31.2	(2,-2,0,0)
31.97	2.7994	100.0	(1,1,-2,2)
31.97	2.7993	100.0	(2,-1,-1,2)
31.97	2.7992	100.0	(1,-2,1,2)
33.88	2.6456	1.4	(0,0,0,4)
35.72	2.5139	53.8	(2,0,-2,2)
35.72	2.5138	53.8	(0,2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.63507

eV/atom

Energy/atom

-13.54672

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5467

eV/atom

Volume/atom

13.30

Å³

c/a Ratio

1.6040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

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

Ni · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.5072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2515

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.528

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296853

Reference Citation

The crystal structure and related material properties of NdNi9As2P3 were obtained from the Materials Project database (MP-ID: mp-3296853, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NdNi9As2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59744982
_cell_length_b   6.59726400
_cell_length_c   10.58228044
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99650683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNi9As2P3
_chemical_formula_sum   'Nd2 Ni18 As4 P6'
_cell_volume   398.90101689
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.46273127  0.92545544  0.88742644  1.0
  Ni  Ni3  1  0.92544740  0.46272582  0.11256506  1.0
  Ni  Ni4  1  0.53726873  0.07454456  0.11257356  1.0
  Ni  Ni5  1  0.07455260  0.53727418  0.61256506  1.0
  Ni  Ni6  1  0.19717338  0.39435175  0.25000000  1.0
  Ni  Ni7  1  0.80282614  0.19717606  0.75000000  1.0
  Ni  Ni8  1  0.39436465  0.19718879  0.75000000  1.0
  Ni  Ni9  1  0.60563535  0.80281121  0.25000000  1.0
  Ni  Ni10  1  0.19717386  0.80282394  0.25000000  1.0
  Ni  Ni11  1  0.80282662  0.60564825  0.75000000  1.0
  Ni  Ni12  1  0.46273127  0.92545544  0.61257356  1.0
  Ni  Ni13  1  0.53727604  0.46272217  0.38743018  1.0
  Ni  Ni14  1  0.92544740  0.46272582  0.38743494  1.0
  Ni  Ni15  1  0.07455260  0.53727418  0.88743494  1.0
  Ni  Ni16  1  0.46272396  0.53727783  0.88743018  1.0
  Ni  Ni17  1  0.53726873  0.07454456  0.38742644  1.0
  Ni  Ni18  1  0.53727604  0.46272217  0.11256982  1.0
  Ni  Ni19  1  0.46272396  0.53727783  0.61256982  1.0
  As  As20  1  0.33333316  0.66665674  0.43723839  1.0
  As  As21  1  0.66666684  0.33334326  0.93723839  1.0
  As  As22  1  0.66666684  0.33334326  0.56276161  1.0
  As  As23  1  0.33333316  0.66665674  0.06276161  1.0
  P  P24  1  0.17100284  0.34194820  0.75000000  1.0
  P  P25  1  0.82901744  0.17094650  0.25000000  1.0
  P  P26  1  0.17098256  0.82905350  0.75000000  1.0
  P  P27  1  0.82899716  0.65805180  0.25000000  1.0
  P  P28  1  0.34190940  0.17094611  0.25000000  1.0
  P  P29  1  0.65809060  0.82905389  0.75000000  1.0

Get direct link