Ba3PN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013533 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3PN

MP-ID

mp-1013533

Elements

Sites

Density

4.6856

g/cm³

Volume

161.94

Å³

Cell a

5.4507

Cell b

5.4507

Cell c

5.4507

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
16.26	5.4507	21.6	(1,0,0)
23.08	3.8543	10.3	(1,1,0)
28.36	3.1470	100.0	(1,1,1)
32.86	2.7254	58.0	(2,0,0)
36.87	2.4376	11.5	(2,1,0)
40.54	2.2253	5.3	(2,1,1)
47.16	1.9271	40.9	(2,2,0)
50.21	1.8169	5.8	(2,2,1)
53.14	1.7237	2.5	(3,1,0)
55.95	1.6435	44.1	(3,1,1)
58.67	1.5735	14.1	(2,2,2)
61.32	1.5118	2.5	(3,2,0)
63.90	1.4568	3.0	(3,2,1)
68.91	1.3627	6.6	(4,0,0)
71.34	1.3220	3.2	(3,2,2)
73.75	1.2848	1.5	(3,3,0)
76.12	1.2505	18.3	(3,3,1)
78.47	1.2188	18.4	(4,2,0)
80.80	1.1895	2.3	(4,2,1)
87.72	1.1126	14.3	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.63628

eV/atom

Energy/atom

-4.53841

eV/atom

Energy above Hull

0.1394

eV/atom

Uncorrected Energy

-4.4662

eV/atom

Volume/atom

32.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

40.540

GPa

G_VRH

27.282

GPa

Young's Modulus E

66.850

GPa

Poisson Ratio ν

0.225

Pugh Ratio K/G

1.486

Vickers Hardness Est.

5.705

GPa

Ductility

Ductile

Anisotropy

0.325

Lame λ

22.352

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

5.9464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8868

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.481

Family

Interstitial Alloy

Matrix Element

Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3250

Homogeneous Poisson ν

0.2250

Debye Temperature

540.2

Sound Velocity

2,671.3

m/s

Homogeneity

0.2250

Related Tasks

Related computation task IDs (5)

aaadbdzm aaadoolj aaadwckh aaaeowlo aaafbjnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013533

Reference Citation

The crystal structure and related material properties of Ba3PN were obtained from the Materials Project database (MP-ID: mp-1013533, 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_Ba3PN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45072600
_cell_length_b   5.45072600
_cell_length_c   5.45072600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3PN
_chemical_formula_sum   'Ba3 P1 N1'
_cell_volume   161.94332566
_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  0.50000000  0.50000000  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.50000000  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.00000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link