ZrPOs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095207 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrPOs

MP-ID

mp-1095207

Elements

Sites

Density

11.4103

g/cm³

Volume

136.40

Å³

Cell a

3.8504

Cell b

6.3961

Cell c

6.3956

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

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
16.00	5.5390	19.7	(0,1,-1,0)
16.00	5.5390	19.8	(0,1,-1,-1)
16.00	5.5387	19.7	(0,0,0,1)
23.10	3.8504	51.5	(1,0,-1,0)
27.90	3.1980	25.9	(0,2,-2,-1)
27.90	3.1978	51.8	(0,1,-1,1)
28.23	3.1616	26.9	(1,1,-2,0)
28.23	3.1616	26.9	(1,1,-2,-1)
28.23	3.1615	26.8	(1,0,-1,1)
36.52	2.4601	99.9	(1,2,-3,-1)
36.53	2.4600	100.0	(1,1,-2,1)
36.53	2.4600	100.0	(1,1,-2,-2)
40.11	2.2483	98.8	(1,2,-3,0)
40.11	2.2482	49.3	(1,0,-1,2)
43.21	2.0936	66.7	(0,3,-3,-1)
43.21	2.0935	33.3	(0,2,-2,1)
43.21	2.0935	33.3	(0,2,-2,-3)
43.22	2.0934	33.3	(0,1,-1,2)
43.22	2.0934	33.3	(0,1,-1,-3)
47.21	1.9252	71.4	(2,0,-2,0)
49.36	1.8463	8.6	(0,3,-3,0)
49.36	1.8463	8.6	(0,3,-3,-3)
49.36	1.8462	8.6	(0,0,0,3)
49.56	1.8393	16.5	(1,3,-4,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.90932

eV/atom

Energy/atom

-9.30617

eV/atom

Energy above Hull

0.0168

eV/atom

Uncorrected Energy

-9.3062

eV/atom

Volume/atom

15.16

Å³

c/a Ratio

1.6610

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

Zr · 0.333

Element Family

4d-TM

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

0.4423

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.120%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4078

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.587

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (6)

aaadcrof aaadiryr aaadmrni aaadssab aaaeunaf aaafsbiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095207

Reference Citation

The crystal structure and related material properties of ZrPOs were obtained from the Materials Project database (MP-ID: mp-1095207, 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_ZrPOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85040674
_cell_length_b   6.39606268
_cell_length_c   6.39562325
_cell_angle_alpha   120.00226134
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPOs
_chemical_formula_sum   'Zr3 P3 Os3'
_cell_volume   136.40268769
_cell_formula_units_Z   3
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
  Zr  Zr0  1  0.50000000  0.58332777  -0.00000000  1.0
  Zr  Zr1  1  0.50000000  0.41646307  0.41638469  1.0
  Zr  Zr2  1  0.50000000  0.00007937  0.58361531  1.0
  P  P3  1  -0.00000000  0.33338166  0.66665099  1.0
  P  P4  1  -0.00000000  0.66673166  0.33334901  1.0
  P  P5  1  0.50000000  0.99979872  -0.00000000  1.0
  Os  Os6  1  -0.00000000  0.24653716  0.00000000  1.0
  Os  Os7  1  -0.00000000  0.75350530  0.75343100  1.0
  Os  Os8  1  -0.00000000  0.00007429  0.24656900  1.0

Get direct link