Cd6Sb5

Traditional Materials TRA

MP-ID: mp-669510 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Cd6Sb5

MP-ID

mp-669510

Elements

Sites

Density

3.0141

g/cm³

Volume

1,413.95

Å³

Cell a

12.8850

Cell b

12.8850

Cell c

12.8850

α Angle

112.73

β Angle

112.73

γ Angle

112.73

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
8.24	10.7277	32.6	(1,0,-1)
14.30	6.1936	100.0	(2,-1,-1)
15.12	5.8613	6.6	(2,0,-1)
16.53	5.3639	35.9	(2,0,-2)
17.34	5.1146	4.0	(1,1,0)
19.14	4.6381	2.5	(2,1,-2)
19.23	4.6167	26.1	(2,0,0)
20.95	4.2407	5.0	(2,1,-1)
22.47	3.9570	2.7	(3,0,-2)
24.04	3.7015	3.8	(3,-1,0)
24.04	3.7015	1.9	(3,0,-1)
25.46	3.4991	8.1	(2,2,-2)
26.47	3.3675	17.6	(2,1,0)
26.73	3.3346	3.7	(3,-1,-3)
26.73	3.3346	1.9	(3,1,-3)
28.02	3.1843	2.1	(4,-1,-2)
28.83	3.0968	4.6	(4,-2,-2)
30.03	2.9753	41.0	(4,-1,-3)
30.21	2.9585	6.9	(3,1,-1)
31.65	2.8271	7.3	(3,2,-3)
32.71	2.7381	8.7	(4,-2,-3)
33.57	2.6696	2.5	(3,2,-2)
33.84	2.6491	4.0	(4,1,-3)
34.05	2.6332	7.6	(2,1,1)

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Energy Properties

Formation Energy/atom

0.39481

eV/atom

Energy/atom

-22.25623

eV/atom

Energy above Hull

0.4820

eV/atom

Uncorrected Energy

-1.9323

eV/atom

Volume/atom

64.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0500

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.442

Family

Binary Alloy

Matrix Element

Cd · 0.545

Related Tasks

Related computation task IDs (1)

aaaczzdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669510

Reference Citation

The crystal structure and related material properties of Cd6Sb5 were obtained from the Materials Project database (MP-ID: mp-669510, 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_Cd6Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.88503142
_cell_length_b   12.88503142
_cell_length_c   12.88503126
_cell_angle_alpha   112.72743482
_cell_angle_beta   112.72743482
_cell_angle_gamma   112.72743752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd6Sb5
_chemical_formula_sum   'Cd12 Sb10'
_cell_volume   1413.94540118
_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  0.07116100  0.94541600  0.51825800  1.0
  Cd  Cd1  1  0.44541600  0.57116100  0.01825800  1.0
  Cd  Cd2  1  0.55458400  0.42883900  0.98174200  1.0
  Cd  Cd3  1  0.98174200  0.55458400  0.42883900  1.0
  Cd  Cd4  1  0.05458400  0.48174200  0.92883900  1.0
  Cd  Cd5  1  0.57116100  0.01825800  0.44541600  1.0
  Cd  Cd6  1  0.51825800  0.07116100  0.94541600  1.0
  Cd  Cd7  1  0.94541600  0.51825800  0.07116100  1.0
  Cd  Cd8  1  0.42883900  0.98174200  0.55458400  1.0
  Cd  Cd9  1  0.92883900  0.05458400  0.48174200  1.0
  Cd  Cd10  1  0.48174200  0.92883900  0.05458400  1.0
  Cd  Cd11  1  0.01825800  0.44541600  0.57116100  1.0
  Sb  Sb12  1  0.75000000  0.12039700  0.37960300  1.0
  Sb  Sb13  1  0.12039700  0.37960300  0.75000000  1.0
  Sb  Sb14  1  0.87300800  0.87300800  0.87300800  1.0
  Sb  Sb15  1  0.62699200  0.62699200  0.62699200  1.0
  Sb  Sb16  1  0.25000000  0.87960300  0.62039700  1.0
  Sb  Sb17  1  0.62039700  0.25000000  0.87960300  1.0
  Sb  Sb18  1  0.87960300  0.62039700  0.25000000  1.0
  Sb  Sb19  1  0.37300800  0.37300800  0.37300800  1.0
  Sb  Sb20  1  0.37960300  0.75000000  0.12039700  1.0
  Sb  Sb21  1  0.12699200  0.12699200  0.12699200  1.0

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