HfIr

Traditional Materials TRA

MP-ID: mp-1018055 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

HfIr

MP-ID

mp-1018055

Elements

Sites

Density

17.7619

g/cm³

Volume

69.31

Å³

Cell a

4.9295

Cell b

4.6367

Cell c

3.0326

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
17.99	4.9295	1.4	(1,0,0)
34.73	2.5829	3.1	(1,0,1)
36.45	2.4647	27.8	(2,0,0)
38.84	2.3184	28.3	(0,2,0)
39.96	2.2565	100.0	(1,1,1)
41.49	2.1764	7.1	(2,1,0)
51.70	1.7682	1.3	(2,1,1)
53.08	1.7253	1.9	(1,2,1)
54.33	1.6887	17.9	(2,2,0)
61.12	1.5163	7.6	(0,0,2)
64.50	1.4447	4.0	(3,0,1)
67.96	1.3793	14.2	(3,1,1)
71.08	1.3263	18.7	(1,3,1)
72.14	1.3094	1.4	(2,3,0)
73.30	1.2915	7.4	(2,0,2)
74.82	1.2690	8.5	(0,2,2)
76.58	1.2441	2.4	(2,1,2)
77.45	1.2324	1.7	(4,0,0)
77.92	1.2261	4.7	(3,2,1)
80.67	1.1910	3.3	(4,1,0)
83.37	1.1592	3.2	(0,4,0)
86.20	1.1282	10.0	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.92889

eV/atom

Energy/atom

-10.32670

eV/atom

Energy above Hull

0.0191

eV/atom

Uncorrected Energy

-49.7890

eV/atom

Volume/atom

17.33

Å³

c/a Ratio

0.6152

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

Hf · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.611

Family

Binary Alloy

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaacitii aaadultm aaaehlgh aaaerxft aaafxbxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018055

Reference Citation

The crystal structure and related material properties of HfIr were obtained from the Materials Project database (MP-ID: mp-1018055, 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_HfIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92946538
_cell_length_b   4.63669730
_cell_length_c   3.03258549
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIr
_chemical_formula_sum   'Hf2 Ir2'
_cell_volume   69.31410471
_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
  Hf  Hf0  1  0.26905070  0.75000000  0.50000000  1.0
  Hf  Hf1  1  0.73094930  0.25000000  0.50000000  1.0
  Ir  Ir2  1  0.20566733  0.25000000  0.00000000  1.0
  Ir  Ir3  1  0.79433267  0.75000000  0.00000000  1.0

Get direct link