CrIn3

Traditional Materials TRA

MP-ID: mp-1183750 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CrIn3

MP-ID

mp-1183750

Elements

Sites

Density

7.3474

g/cm³

Volume

179.20

Å³

Cell a

6.2254

Cell b

6.2254

Cell c

5.3392

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
16.44	5.3913	1.0	(1,0,-1,0)
23.45	3.7937	9.4	(1,0,-1,1)
28.68	3.1127	3.2	(2,-1,-1,0)
33.24	2.6957	23.1	(2,0,-2,0)
33.57	2.6696	30.0	(0,0,0,2)
37.37	2.4064	100.0	(2,0,-2,1)
44.72	2.0264	2.0	(2,-1,-1,2)
47.77	1.9038	1.7	(3,-1,-2,1)
47.96	1.8968	15.9	(2,0,-2,2)
54.28	1.6900	1.0	(1,0,-1,3)
56.84	1.6198	1.2	(3,-1,-2,2)
59.38	1.5563	16.2	(4,-2,-2,0)
62.54	1.4852	20.8	(2,0,-2,3)
64.74	1.4399	1.2	(4,-1,-3,1)
69.78	1.3478	2.4	(4,0,-4,0)
69.97	1.3445	13.0	(4,-2,-2,2)
69.97	1.3445	6.5	(2,2,-4,2)
70.56	1.3348	3.2	(0,0,0,4)
72.30	1.3068	4.4	(4,-4,0,1)
72.30	1.3068	8.8	(4,0,-4,1)
79.55	1.2049	1.1	(5,-2,-3,1)
79.69	1.2032	1.1	(4,-4,0,2)
79.69	1.2032	2.2	(4,0,-4,2)
80.25	1.1962	3.3	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.30831

eV/atom

Energy/atom

-20.39397

eV/atom

Energy above Hull

0.3083

eV/atom

Uncorrected Energy

-4.1687

eV/atom

Volume/atom

22.40

Å³

c/a Ratio

0.8577

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 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

In · 0.750

Related Tasks

Related computation task IDs (5)

aaadoget aaadulrf aaaeacoj aaaeqdha aaafbdib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183750

Reference Citation

The crystal structure and related material properties of CrIn3 were obtained from the Materials Project database (MP-ID: mp-1183750, 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_CrIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22535425
_cell_length_b   6.22535425
_cell_length_c   5.33915900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn3
_chemical_formula_sum   'Cr2 In6'
_cell_volume   179.19736275
_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
  In  In2  1  0.17006300  0.34012600  0.25000000  1.0
  In  In3  1  0.65987400  0.82993700  0.25000000  1.0
  In  In4  1  0.17006300  0.82993700  0.25000000  1.0
  In  In5  1  0.82993700  0.65987400  0.75000000  1.0
  In  In6  1  0.34012600  0.17006300  0.75000000  1.0
  In  In7  1  0.82993700  0.17006300  0.75000000  1.0

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