K3Ir

Traditional Materials TRA

MP-ID: mp-975821 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Ir

MP-ID

mp-975821

Elements

Sites

Density

3.7058

g/cm³

Volume

277.38

Å³

Cell a

7.6025

Cell b

7.6025

Cell c

5.5415

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
13.45	6.5839	44.9	(1,0,-1,0)
20.95	4.2397	52.2	(1,0,-1,1)
23.40	3.8012	35.3	(2,-1,-1,0)
27.09	3.2920	25.4	(2,0,-2,0)
31.61	2.8302	100.0	(2,0,-2,1)
32.31	2.7708	22.1	(0,0,0,2)
35.14	2.5538	9.1	(1,0,-1,2)
36.09	2.4885	1.8	(3,-1,-2,0)
39.70	2.2701	35.6	(3,-1,-2,1)
40.28	2.2391	12.1	(2,-1,-1,2)
40.28	2.2391	6.0	(1,1,-2,2)
41.13	2.1946	7.4	(3,0,-3,0)
42.65	2.1198	14.4	(2,0,-2,2)
44.40	2.0405	1.2	(3,0,-3,1)
47.86	1.9006	18.3	(4,-2,-2,0)
49.21	1.8514	1.8	(3,-1,-2,2)
49.94	1.8261	4.1	(4,-1,-3,0)
51.38	1.7785	5.5	(1,0,-1,3)
52.78	1.7343	13.7	(4,-1,-3,1)
53.25	1.7204	2.4	(3,-3,0,2)
53.25	1.7204	4.9	(3,0,-3,2)
55.86	1.6460	2.6	(4,0,-4,0)
57.18	1.6109	17.4	(2,0,-2,3)
58.50	1.5779	14.4	(4,0,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

0.73928

eV/atom

Energy/atom

-16.86425

eV/atom

Energy above Hull

0.7393

eV/atom

Uncorrected Energy

-2.3031

eV/atom

Volume/atom

34.67

Å³

c/a Ratio

0.7289

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2101

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 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

0.521

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (4)

aaadcbfx aaadqeny aaadulnd aaaepmzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975821

Reference Citation

The crystal structure and related material properties of K3Ir were obtained from the Materials Project database (MP-ID: mp-975821, 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_K3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60246627
_cell_length_b   7.60246627
_cell_length_c   5.54153800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Ir
_chemical_formula_sum   'K6 Ir2'
_cell_volume   277.37667708
_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
  K  K0  1  0.18691700  0.37383500  0.25000000  1.0
  K  K1  1  0.62616500  0.81308300  0.25000000  1.0
  K  K2  1  0.18691700  0.81308300  0.25000000  1.0
  K  K3  1  0.81308300  0.62616500  0.75000000  1.0
  K  K4  1  0.37383500  0.18691700  0.75000000  1.0
  K  K5  1  0.81308300  0.18691700  0.75000000  1.0
  Ir  Ir6  1  0.33333300  0.66666700  0.75000000  1.0
  Ir  Ir7  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link