PaIr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30741 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

PaIr3

MP-ID

mp-30741

Elements

Sites

Density

19.9031

g/cm³

Volume

67.39

Å³

Cell a

4.0693

Cell b

4.0693

Cell c

4.0693

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

Yes

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 5)

2θ	d (Å)	I	hkl
38.31	2.3494	100.0	(1,1,1)
44.53	2.0347	49.4	(2,0,0)
64.80	1.4387	32.9	(2,2,0)
77.85	1.2270	39.4	(3,1,1)
82.03	1.1747	11.6	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.92450

eV/atom

Energy/atom

-59.40802

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-59.4080

eV/atom

Volume/atom

16.85

Å³

c/a Ratio

1.0000

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

259.630

GPa

G_VRH

131.200

GPa

Young's Modulus E

336.858

GPa

Poisson Ratio ν

0.284

Pugh Ratio K/G

1.979

Vickers Hardness Est.

12.603

GPa

Ductility

Brittle

Anisotropy

0.032

Lame λ

172.163

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Ir · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0320

Homogeneous Poisson ν

0.2840

Debye Temperature

371.8

Sound Velocity

2,862.0

m/s

Homogeneity

0.2840

Related Tasks

Related computation task IDs (5)

aaadmlzh aaadsrxj aaaehbgn aaaeurhc aaafdgqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30741

Reference Citation

The crystal structure and related material properties of PaIr3 were obtained from the Materials Project database (MP-ID: mp-30741, 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_PaIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06933556
_cell_length_b   4.06933556
_cell_length_c   4.06933556
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaIr3
_chemical_formula_sum   'Pa1 Ir3'
_cell_volume   67.38612924
_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
  Pa  Pa0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ir  Ir1  1  -0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ir  Ir3  1  0.50000000  -0.00000000  0.50000000  1.0

Get direct link