CrI2

Traditional Materials TRA

MP-ID: mp-1181742 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CrI2

MP-ID

mp-1181742

Elements

Sites

Density

4.8484

g/cm³

Volume

209.47

Å³

Cell a

4.1012

Cell b

4.1012

Cell c

14.3805

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
12.31	7.1903	42.7	(0,0,0,2)
24.76	3.5951	33.5	(0,0,0,4)
25.07	3.5517	2.3	(1,0,-1,0)
25.07	3.5517	1.2	(1,-1,0,0)
25.84	3.4481	32.8	(1,0,-1,1)
28.02	3.1844	100.0	(1,0,-1,2)
28.02	3.1844	50.0	(1,-1,0,2)
31.35	2.8537	41.4	(1,0,-1,3)
31.35	2.8537	20.7	(1,-1,0,3)
35.53	2.5267	24.0	(1,0,-1,4)
40.35	2.2352	36.7	(1,0,-1,5)
44.17	2.0506	56.3	(2,-1,-1,0)
45.66	1.9867	23.3	(1,0,-1,6)
45.66	1.9867	11.7	(1,-1,0,6)
46.03	1.9720	2.9	(1,1,-2,2)
46.03	1.9720	5.7	(2,-1,-1,2)
50.79	1.7976	9.1	(0,0,0,8)
51.29	1.7812	9.3	(1,1,-2,4)
51.29	1.7812	18.5	(2,-1,-1,4)
51.38	1.7783	8.8	(1,0,-1,7)
51.88	1.7625	3.2	(2,0,-2,1)
51.88	1.7625	1.6	(2,-2,0,1)
53.12	1.7241	16.4	(2,0,-2,2)
53.12	1.7241	8.2	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.53451

eV/atom

Energy/atom

-4.76821

eV/atom

Energy above Hull

0.1082

eV/atom

Uncorrected Energy

-4.5155

eV/atom

Volume/atom

34.91

Å³

c/a Ratio

3.5064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0256

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Binary Alloy

Matrix Element

I · 0.667

Related Tasks

Related computation task IDs (5)

aaadoebv aaadulds aaadxsiq aaaepxci aaafbaut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1181742

Reference Citation

The crystal structure and related material properties of CrI2 were obtained from the Materials Project database (MP-ID: mp-1181742, 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_CrI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10119160
_cell_length_b   4.10119160
_cell_length_c   14.38049900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrI2
_chemical_formula_sum   'Cr2 I4'
_cell_volume   209.47139986
_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  0.66666700  0.33333300  0.62058000  1.0
  Cr  Cr1  1  0.33333300  0.66666700  0.12058000  1.0
  I  I2  1  0.00000000  0.00000000  0.50690100  1.0
  I  I3  1  0.00000000  0.00000000  0.00690100  1.0
  I  I4  1  0.33333300  0.66666700  0.73351900  1.0
  I  I5  1  0.66666700  0.33333300  0.23351900  1.0

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