Cd3Au

Traditional Materials TRA

MP-ID: mp-30370 · Space group: P6_3cm (#185)

Materials Project API

Basic Information

Formula

Cd3Au

MP-ID

mp-30370

Elements

Sites

Density

10.5957

g/cm³

Volume

502.31

Å³

Cell a

8.1958

Cell b

8.1958

Cell c

8.6351

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3cm

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
20.57	4.3175	21.3	(0,0,0,2)
21.69	4.0979	13.7	(2,-1,-1,0)
21.69	4.0979	6.8	(1,1,-2,0)
24.04	3.7022	8.2	(2,-1,-1,1)
24.04	3.7022	16.4	(1,1,-2,1)
24.13	3.6887	3.4	(1,0,-1,2)
30.07	2.9723	3.6	(2,-1,-1,2)
30.07	2.9723	1.8	(1,1,-2,2)
32.66	2.7416	11.9	(2,0,-2,2)
32.66	2.7416	6.0	(0,2,-2,2)
35.03	2.5619	4.1	(3,-1,-2,1)
35.03	2.5619	8.2	(2,1,-3,1)
38.03	2.3659	100.0	(3,0,-3,0)
38.03	2.3659	50.0	(0,3,-3,0)
38.21	2.3554	49.3	(2,-1,-1,3)
38.21	2.3554	98.6	(1,1,-2,3)
39.55	2.2787	6.0	(3,-1,-2,2)
39.55	2.2787	3.0	(1,2,-3,2)
41.85	2.1588	2.7	(0,0,0,4)
43.62	2.0748	16.1	(3,0,-3,2)
43.62	2.0748	8.0	(0,3,-3,2)
43.83	2.0654	7.9	(1,0,-1,4)
44.20	2.0489	1.6	(2,2,-4,0)
45.50	1.9936	2.3	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.15989

eV/atom

Energy/atom

-27.88487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8849

eV/atom

Volume/atom

20.93

Å³

c/a Ratio

1.0536

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

0.721

Family

Binary Alloy

Matrix Element

Cd · 0.750

Related Tasks

Related computation task IDs (5)

aaadnuwp aaaduskv aaaemrsg aaaetito aaafxenb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30370

Reference Citation

The crystal structure and related material properties of Cd3Au were obtained from the Materials Project database (MP-ID: mp-30370, 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

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Raw CIF Data

# generated using pymatgen
data_Cd3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19576513
_cell_length_b   8.19576313
_cell_length_c   8.63507114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Au
_chemical_formula_sum   'Cd18 Au6'
_cell_volume   502.31413658
_cell_formula_units_Z   6
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  0.63385072  0.00000000  0.92223255  1.0
  Cd  Cd1  1  0.63385072  0.63385072  0.42223255  1.0
  Cd  Cd2  1  -0.00000000  0.36614928  0.42223255  1.0
  Cd  Cd3  1  0.00000000  0.63385072  0.92223255  1.0
  Cd  Cd4  1  0.36614928  0.36614928  0.92223255  1.0
  Cd  Cd5  1  0.36614928  -0.00000000  0.42223255  1.0
  Cd  Cd6  1  0.00000000  0.00000000  0.32831892  1.0
  Cd  Cd7  1  0.00000000  0.00000000  0.82831892  1.0
  Cd  Cd8  1  0.33333300  0.66666700  0.20443714  1.0
  Cd  Cd9  1  0.66666700  0.33333300  0.70443714  1.0
  Cd  Cd10  1  0.33333300  0.66666700  0.70443714  1.0
  Cd  Cd11  1  0.66666700  0.33333300  0.20443714  1.0
  Cd  Cd12  1  0.29491559  -0.00000000  0.07762021  1.0
  Cd  Cd13  1  0.29491559  0.29491559  0.57762021  1.0
  Cd  Cd14  1  0.00000000  0.70508441  0.57762021  1.0
  Cd  Cd15  1  -0.00000000  0.29491559  0.07762021  1.0
  Cd  Cd16  1  0.70508441  0.70508441  0.07762021  1.0
  Cd  Cd17  1  0.70508441  0.00000000  0.57762021  1.0
  Au  Au18  1  0.67064480  -0.00000000  0.25008250  1.0
  Au  Au19  1  0.67064480  0.67064480  0.75008250  1.0
  Au  Au20  1  0.00000000  0.32935520  0.75008250  1.0
  Au  Au21  1  -0.00000000  0.67064480  0.25008250  1.0
  Au  Au22  1  0.32935520  0.32935520  0.25008250  1.0
  Au  Au23  1  0.32935520  0.00000000  0.75008250  1.0

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