FeIr3

Traditional Materials TRA

MP-ID: mp-1184374 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeIr3

MP-ID

mp-1184374

Elements

Sites

Density

19.2575

g/cm³

Volume

109.08

Å³

Cell a

5.4066

Cell b

5.4066

Cell c

4.3089

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
18.95	4.6822	3.7	(1,0,-1,0)
28.14	3.1706	16.1	(1,0,-1,1)
33.14	2.7033	6.1	(2,-1,-1,0)
38.45	2.3411	24.3	(2,0,-2,0)
41.93	2.1544	25.6	(0,0,0,2)
44.02	2.0571	100.0	(2,0,-2,1)
51.65	1.7697	1.2	(3,-1,-2,0)
54.46	1.6848	3.2	(2,-1,-1,2)
56.19	1.6370	3.3	(3,-1,-2,1)
58.19	1.5853	14.6	(2,0,-2,2)
59.20	1.5607	1.3	(3,0,-3,0)
68.31	1.3731	1.5	(1,0,-1,3)
68.63	1.3675	1.6	(3,-1,-2,2)
69.55	1.3516	11.4	(4,-2,-2,0)
69.55	1.3516	5.7	(2,2,-4,0)
75.17	1.2639	1.3	(3,0,-3,2)
76.64	1.2434	1.4	(4,-1,-3,1)
78.06	1.2243	18.7	(2,0,-2,3)
82.39	1.1706	1.8	(4,0,-4,0)
84.65	1.1450	13.7	(4,-2,-2,2)
84.65	1.1450	6.8	(2,2,-4,2)
86.07	1.1296	4.9	(4,-4,0,1)
86.07	1.1296	9.9	(4,0,-4,1)
87.46	1.1152	1.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.04328

eV/atom

Energy/atom

-8.78961

eV/atom

Energy above Hull

0.0298

eV/atom

Uncorrected Energy

-8.7896

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

0.7970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053230

μB/Å³

Elastic Properties

Elastic data not available

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)

aaadoddo aaadvuaa aaadyoxv aaaeqexb aaafbdbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184374

Reference Citation

The crystal structure and related material properties of FeIr3 were obtained from the Materials Project database (MP-ID: mp-1184374, 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_FeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40657226
_cell_length_b   5.40657226
_cell_length_c   4.30886100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr3
_chemical_formula_sum   'Fe2 Ir6'
_cell_volume   109.07798981
_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
  Fe  Fe0  1  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.25000000  1.0
  Ir  Ir2  1  0.16992500  0.33985000  0.25000000  1.0
  Ir  Ir3  1  0.66015000  0.83007500  0.25000000  1.0
  Ir  Ir4  1  0.16992500  0.83007500  0.25000000  1.0
  Ir  Ir5  1  0.83007500  0.66015000  0.75000000  1.0
  Ir  Ir6  1  0.33985000  0.16992500  0.75000000  1.0
  Ir  Ir7  1  0.83007500  0.16992500  0.75000000  1.0

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