BaZrP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096801 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaZrP2

MP-ID

mp-1096801

Elements

Sites

Density

4.6452

g/cm³

Volume

207.69

Å³

Cell a

3.9501

Cell b

3.9501

Cell c

15.3698

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

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
23.15	3.8425	23.8	(0,0,0,4)
26.05	3.4209	66.1	(1,0,-1,0)
26.70	3.3392	6.7	(1,0,-1,1)
28.56	3.1252	6.4	(1,0,-1,2)
35.03	2.5616	2.1	(0,0,0,6)
35.12	2.5550	100.0	(1,0,-1,4)
39.41	2.2865	2.1	(1,0,-1,5)
39.41	2.2865	1.1	(1,-1,0,5)
45.95	1.9751	30.1	(2,-1,-1,0)
47.31	1.9212	6.6	(0,0,0,8)
52.06	1.7566	16.2	(2,-1,-1,4)
53.58	1.7105	9.0	(2,0,-2,0)
54.80	1.6751	20.6	(1,0,-1,8)
55.00	1.6696	1.0	(2,0,-2,2)
59.06	1.5641	2.7	(2,-1,-1,6)
59.12	1.5626	21.4	(2,0,-2,4)
66.72	1.4020	1.2	(1,0,-1,10)
68.08	1.3772	13.2	(2,-1,-1,8)
73.20	1.2930	4.7	(3,-1,-2,0)
73.20	1.2930	2.3	(3,-2,-1,0)
74.01	1.2808	1.8	(0,0,0,12)
74.24	1.2775	8.3	(2,0,-2,8)
77.97	1.2255	19.2	(3,-1,-2,4)
79.99	1.1995	6.7	(1,0,-1,12)

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Energy Properties

Formation Energy/atom

-0.86865

eV/atom

Energy/atom

-6.19306

eV/atom

Energy above Hull

0.3096

eV/atom

Uncorrected Energy

-6.1931

eV/atom

Volume/atom

25.96

Å³

c/a Ratio

3.8910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2487

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5620

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.689

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (5)

aaadoiiq aaadvsnq aaaeaelh aaaeqhxp aaafbfot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096801

Reference Citation

The crystal structure and related material properties of BaZrP2 were obtained from the Materials Project database (MP-ID: mp-1096801, 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_BaZrP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95011394
_cell_length_b   3.95011394
_cell_length_c   15.36980400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrP2
_chemical_formula_sum   'Ba2 Zr2 P4'
_cell_volume   207.69125513
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.25000000  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.75000000  1.0
  P  P4  1  0.33333300  0.66666700  0.34924400  1.0
  P  P5  1  0.66666700  0.33333300  0.84924400  1.0
  P  P6  1  0.33333300  0.66666700  0.15075600  1.0
  P  P7  1  0.66666700  0.33333300  0.65075600  1.0

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