Ce3I

Traditional Materials TRA

MP-ID: mp-1183731 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ce3I

MP-ID

mp-1183731

Elements

Sites

Density

8.4346

g/cm³

Volume

215.48

Å³

Cell a

6.7224

Cell b

6.7224

Cell c

5.5058

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 14)

2θ	d (Å)	I	hkl
30.72	2.9109	23.4	(2,0,-2,0)
32.52	2.7529	26.8	(0,0,0,2)
34.86	2.5734	100.0	(2,0,-2,1)
45.34	2.0001	15.9	(2,0,-2,2)
54.61	1.6806	18.3	(4,-2,-2,0)
59.55	1.5525	21.1	(2,0,-2,3)
63.97	1.4554	2.8	(4,0,-4,0)
65.02	1.4344	21.5	(4,-2,-2,2)
66.44	1.4071	15.1	(4,0,-4,1)
68.12	1.3765	3.1	(0,0,0,4)
73.62	1.2867	3.7	(4,0,-4,2)
76.56	1.2444	3.4	(2,0,-2,4)
85.07	1.1404	7.8	(4,0,-4,3)
88.97	1.1002	2.4	(6,-2,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.25182

eV/atom

Energy/atom

-5.08554

eV/atom

Energy above Hull

0.3209

eV/atom

Uncorrected Energy

-4.9908

eV/atom

Volume/atom

26.93

Å³

c/a Ratio

0.8190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9827

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 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

0.441

Family

Binary Alloy

Matrix Element

Ce · 0.750

Related Tasks

Related computation task IDs (5)

aaadojxc aaadvwci aaaeaflp aaaeqazu aaafbgdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183731

Reference Citation

The crystal structure and related material properties of Ce3I were obtained from the Materials Project database (MP-ID: mp-1183731, 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_Ce3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72237789
_cell_length_b   6.72237789
_cell_length_c   5.50584400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3I
_chemical_formula_sum   'Ce6 I2'
_cell_volume   215.47673348
_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
  Ce  Ce0  1  0.16746600  0.33493100  0.25000000  1.0
  Ce  Ce1  1  0.66506900  0.83253400  0.25000000  1.0
  Ce  Ce2  1  0.16746600  0.83253400  0.25000000  1.0
  Ce  Ce3  1  0.83253400  0.66506900  0.75000000  1.0
  Ce  Ce4  1  0.33493100  0.16746600  0.75000000  1.0
  Ce  Ce5  1  0.83253400  0.16746600  0.75000000  1.0
  I  I6  1  0.33333300  0.66666700  0.75000000  1.0
  I  I7  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link