CaCd3

Traditional Materials TRA

MP-ID: mp-1183517 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaCd3

MP-ID

mp-1183517

Elements

Sites

Density

6.4418

g/cm³

Volume

194.52

Å³

Cell a

6.7032

Cell b

6.7032

Cell c

4.9989

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
15.26	5.8052	12.6	(1,0,-1,0)
23.49	3.7880	6.5	(1,0,-1,1)
26.60	3.3516	1.6	(1,1,-2,0)
26.60	3.3516	3.1	(2,-1,-1,0)
30.81	2.9026	25.0	(2,0,-2,0)
35.77	2.5101	100.0	(2,0,-2,1)
35.93	2.4994	22.5	(0,0,0,2)
39.24	2.2957	2.5	(1,0,-1,2)
45.13	2.0091	4.9	(3,-1,-2,1)
45.13	2.0091	2.4	(3,-2,-1,1)
45.26	2.0036	2.3	(2,-1,-1,2)
48.04	1.8940	13.9	(2,0,-2,2)
50.58	1.8046	2.1	(3,0,-3,1)
54.78	1.6758	5.9	(2,2,-4,0)
54.78	1.6758	11.7	(4,-2,-2,0)
60.51	1.5301	1.1	(3,0,-3,2)
64.17	1.4513	2.6	(4,0,-4,0)
64.48	1.4451	16.5	(2,0,-2,3)
67.16	1.3937	13.4	(4,0,-4,1)
67.26	1.3919	6.1	(2,2,-4,2)
67.26	1.3919	12.3	(4,-2,-2,2)
70.74	1.3318	1.3	(5,-2,-3,0)
71.03	1.3270	1.2	(3,-1,-2,3)
75.79	1.2551	3.2	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.23808

eV/atom

Energy/atom

-1.45949

eV/atom

Energy above Hull

0.0022

eV/atom

Uncorrected Energy

-17.1129

eV/atom

Volume/atom

24.32

Å³

c/a Ratio

0.7457

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

Cd · 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

0.720

Family

Binary Alloy

Matrix Element

Cd · 0.750

Related Tasks

Related computation task IDs (5)

aaadoisq aaadttxh aaaelfli aaaeqazl aaafbfng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183517

Reference Citation

The crystal structure and related material properties of CaCd3 were obtained from the Materials Project database (MP-ID: mp-1183517, 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_CaCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70323070
_cell_length_b   6.70323070
_cell_length_c   4.99886457
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd3
_chemical_formula_sum   'Ca2 Cd6'
_cell_volume   194.52273135
_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
  Ca  Ca0  1  0.33333300  0.66666700  0.75000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.25000000  1.0
  Cd  Cd2  1  0.15740260  0.31480420  0.25000000  1.0
  Cd  Cd3  1  0.68519580  0.84259740  0.25000000  1.0
  Cd  Cd4  1  0.15740260  0.84259740  0.25000000  1.0
  Cd  Cd5  1  0.84259740  0.68519580  0.75000000  1.0
  Cd  Cd6  1  0.31480420  0.15740260  0.75000000  1.0
  Cd  Cd7  1  0.84259740  0.15740260  0.75000000  1.0

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