Ba(NiP)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9473 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba(NiP)2

MP-ID

mp-9473

Elements

Sites

Density

5.6949

g/cm³

Volume

92.33

Å³

Cell a

3.9095

Cell b

3.9095

Cell c

6.6436

α Angle

107.11

β Angle

107.11

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.66	6.0411	5.2	(0,0,1)
23.92	3.7196	63.8	(1,0,-1)
29.57	3.0206	49.8	(0,0,2)
31.90	2.8052	91.2	(1,0,-2)
31.90	2.8052	30.4	(1,0,1)
32.39	2.7644	6.1	(1,1,-1)
35.72	2.5137	33.3	(1,1,-2)
35.72	2.5137	100.0	(1,1,0)
44.06	2.0555	8.2	(1,0,-3)
44.06	2.0555	8.2	(1,0,2)
45.02	2.0137	1.1	(0,0,3)
46.46	1.9548	57.8	(2,0,-1)
52.91	1.7304	15.4	(2,1,-2)
56.04	1.6411	15.9	(2,0,-3)
56.04	1.6411	15.9	(2,0,1)
56.54	1.6277	15.6	(1,1,-4)
56.54	1.6277	46.7	(1,-1,3)
57.46	1.6038	37.6	(2,1,-3)
57.46	1.6038	5.4	(2,-1,1)
58.45	1.5790	2.3	(1,0,-4)
58.45	1.5790	2.3	(1,0,3)
61.39	1.5103	7.3	(0,0,4)
65.95	1.4165	2.5	(2,1,-4)
65.95	1.4165	7.5	(2,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.77420

eV/atom

Energy/atom

-5.63624

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5267

eV/atom

Volume/atom

18.47

Å³

c/a Ratio

1.6994

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

K_VRH

76.493

GPa

G_VRH

36.390

GPa

Young's Modulus E

94.228

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.102

Vickers Hardness Est.

3.866

GPa

Ductility

Brittle

Anisotropy

0.950

Lame λ

52.233

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4651

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4806

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9500

Homogeneous Poisson ν

0.2950

Debye Temperature

384.0

Sound Velocity

2,821.6

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadmtue aaadsxmw aaaemhut aaaeulhg aaafbyve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9473

Reference Citation

The crystal structure and related material properties of Ba(NiP)2 were obtained from the Materials Project database (MP-ID: mp-9473, 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_Ba(NiP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90949386
_cell_length_b   3.90949391
_cell_length_c   6.64359329
_cell_angle_alpha   107.11140146
_cell_angle_beta   107.11140248
_cell_angle_gamma   89.99999452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(NiP)2
_chemical_formula_sum   'Ba1 Ni2 P2'
_cell_volume   92.33349375
_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
  Ba  Ba0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni2  1  0.75000000  0.25000000  0.50000000  1.0
  P  P3  1  0.66076963  0.66076963  0.32154026  1.0
  P  P4  1  0.33923037  0.33923037  0.67845974  1.0

Get direct link