FeIr3

Traditional Materials TRA

MP-ID: mp-10596 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

FeIr3

MP-ID

mp-10596

Elements

Sites

Density

18.8717

g/cm³

Volume

55.65

Å³

Cell a

3.8180

Cell b

3.8180

Cell c

3.8180

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 24)

2θ	d (Å)	I	hkl
23.30	3.8180	4.5	(0,1,0)
23.30	3.8180	4.5	(1,0,0)
23.30	3.8180	4.5	(0,0,1)
33.18	2.6997	7.5	(1,1,0)
33.18	2.6997	3.8	(1,0,1)
40.94	2.2043	100.0	(1,1,1)
47.64	1.9090	16.2	(0,2,0)
47.64	1.9090	16.2	(2,0,0)
47.64	1.9090	16.2	(0,0,2)
53.68	1.7075	2.1	(1,2,0)
53.68	1.7074	1.0	(2,1,0)
53.68	1.7074	2.1	(2,0,1)
53.68	1.7074	1.0	(1,0,2)
59.29	1.5587	1.6	(1,2,1)
59.29	1.5587	1.6	(2,1,1)
59.29	1.5587	1.6	(1,1,2)
69.66	1.3499	10.5	(2,2,0)
69.66	1.3499	10.5	(0,2,2)
69.66	1.3499	10.5	(2,0,2)
74.57	1.2727	1.0	(2,1,2)
84.09	1.1512	12.8	(1,3,1)
84.09	1.1512	12.8	(3,1,1)
84.09	1.1512	12.8	(1,1,3)
88.77	1.1022	11.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.04305

eV/atom

Energy/atom

-8.78938

eV/atom

Energy above Hull

0.0300

eV/atom

Uncorrected Energy

-42.9531

eV/atom

Volume/atom

13.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7988

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.068260

μB/Å³

Elastic Properties

K_VRH

-740.944

GPa

G_VRH

194.680

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-3.806

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.194

Lame λ

-870.731

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

0.621

Family

Binary Alloy

Matrix Element

Ir · 0.750

Related Tasks

Related computation task IDs (5)

aaadmlml aaadstsl aaaekumv aaaeuqya aaafsslk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10596

Reference Citation

The crystal structure and related material properties of FeIr3 were obtained from the Materials Project database (MP-ID: mp-10596, 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

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Raw CIF Data

# generated using pymatgen
data_FeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81796123
_cell_length_b   3.81796652
_cell_length_c   3.81796017
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr3
_chemical_formula_sum   'Fe1 Ir3'
_cell_volume   55.65382564
_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
  Fe  Fe0  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

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