CdIn3

Traditional Materials TRA

MP-ID: mp-1183676 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CdIn3

MP-ID

mp-1183676

Elements

Sites

Density

7.3948

g/cm³

Volume

205.18

Å³

Cell a

6.5356

Cell b

6.5356

Cell c

5.5468

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 18)

2θ	d (Å)	I	hkl
31.62	2.8300	23.0	(2,0,-2,0)
32.28	2.7734	29.0	(0,0,0,2)
35.61	2.5209	100.0	(2,0,-2,1)
45.81	1.9808	16.1	(2,0,-2,2)
56.31	1.6339	5.7	(2,2,-4,0)
56.31	1.6339	11.4	(4,-2,-2,0)
59.74	1.5479	14.1	(2,0,-2,3)
59.74	1.5479	7.1	(2,-2,0,3)
66.03	1.4150	1.7	(4,0,-4,0)
66.41	1.4078	20.4	(4,-2,-2,2)
67.55	1.3867	3.2	(0,0,0,4)
68.43	1.3711	9.3	(4,0,-4,1)
68.43	1.3711	4.7	(4,-4,0,1)
75.42	1.2604	2.3	(4,0,-4,2)
75.42	1.2604	1.2	(4,-4,0,2)
76.50	1.2452	3.4	(2,0,-2,4)
86.64	1.1237	5.0	(4,0,-4,3)
86.64	1.1237	2.5	(4,-4,0,3)

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Energy Properties

Formation Energy/atom

0.04482

eV/atom

Energy/atom

-21.91537

eV/atom

Energy above Hull

0.0448

eV/atom

Uncorrected Energy

-21.9154

eV/atom

Volume/atom

25.65

Å³

c/a Ratio

0.8487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.611

Family

Binary Alloy

Matrix Element

In · 0.750

Related Tasks

Related computation task IDs (4)

aaadogcm aaadvwqu aaaemacx aaaeqheu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183676

Reference Citation

The crystal structure and related material properties of CdIn3 were obtained from the Materials Project database (MP-ID: mp-1183676, 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_CdIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53557902
_cell_length_b   6.53557902
_cell_length_c   5.54680951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIn3
_chemical_formula_sum   'Cd2 In6'
_cell_volume   205.18331691
_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
  Cd  Cd0  1  0.33333300  0.66666700  0.75000000  1.0
  Cd  Cd1  1  0.66666700  0.33333300  0.25000000  1.0
  In  In2  1  0.16697041  0.33393981  0.25000000  1.0
  In  In3  1  0.66606019  0.83302959  0.25000000  1.0
  In  In4  1  0.16697041  0.83302959  0.25000000  1.0
  In  In5  1  0.83302959  0.66606019  0.75000000  1.0
  In  In6  1  0.33393981  0.16697041  0.75000000  1.0
  In  In7  1  0.83302959  0.16697041  0.75000000  1.0

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