CrIr3

Traditional Materials TRA

MP-ID: mp-1183749 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CrIr3

MP-ID

mp-1183749

Elements

Sites

Density

18.9632

g/cm³

Volume

110.10

Å³

Cell a

5.4254

Cell b

5.4254

Cell c

4.3190

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
18.89	4.6985	5.6	(1,0,-1,0)
28.06	3.1797	16.1	(1,0,-1,1)
33.02	2.7127	6.8	(2,-1,-1,0)
38.31	2.3493	24.4	(2,0,-2,0)
41.83	2.1595	25.4	(0,0,0,2)
43.87	2.0637	100.0	(2,0,-2,1)
46.27	1.9622	1.2	(1,0,-1,2)
51.46	1.7759	1.4	(3,-1,-2,0)
54.30	1.6895	1.2	(1,1,-2,2)
54.30	1.6895	2.4	(2,-1,-1,2)
55.99	1.6425	4.5	(3,-1,-2,1)
58.01	1.5899	14.6	(2,0,-2,2)
58.98	1.5662	1.4	(3,0,-3,0)
68.12	1.3765	1.5	(1,0,-1,3)
68.39	1.3716	1.2	(3,-1,-2,2)
69.28	1.3563	5.7	(2,2,-4,0)
69.28	1.3563	11.4	(4,-2,-2,0)
74.90	1.2678	1.5	(3,0,-3,2)
76.33	1.2476	2.2	(4,-1,-3,1)
77.81	1.2275	18.7	(2,0,-2,3)
82.04	1.1746	1.8	(4,0,-4,0)
84.32	1.1486	20.5	(4,-2,-2,2)
85.71	1.1335	14.9	(4,0,-4,1)
87.16	1.1183	1.4	(3,-1,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.21727

eV/atom

Energy/atom

-43.25512

eV/atom

Energy above Hull

0.0412

eV/atom

Uncorrected Energy

-43.2551

eV/atom

Volume/atom

13.76

Å³

c/a Ratio

0.7961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9099

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017350

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

0.694

Family

Binary Alloy

Matrix Element

Ir · 0.750

Related Tasks

Related computation task IDs (5)

aaadodga aaadvqzt aaaemppg aaaeqdjg aaafbcfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183749

Reference Citation

The crystal structure and related material properties of CrIr3 were obtained from the Materials Project database (MP-ID: mp-1183749, 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_CrIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42535599
_cell_length_b   5.42535599
_cell_length_c   4.31903022
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr3
_chemical_formula_sum   'Cr2 Ir6'
_cell_volume   110.09646180
_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
  Cr  Cr0  1  0.33333300  0.66666700  0.75000000  1.0
  Cr  Cr1  1  0.66666700  0.33333300  0.25000000  1.0
  Ir  Ir2  1  0.16784111  0.33568122  0.25000000  1.0
  Ir  Ir3  1  0.66431878  0.83215889  0.25000000  1.0
  Ir  Ir4  1  0.16784111  0.83215889  0.25000000  1.0
  Ir  Ir5  1  0.83215889  0.66431878  0.75000000  1.0
  Ir  Ir6  1  0.33568122  0.16784111  0.75000000  1.0
  Ir  Ir7  1  0.83215889  0.16784111  0.75000000  1.0

Get direct link