SnAu3

Traditional Materials TRA

MP-ID: mp-980109 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SnAu3

MP-ID

mp-980109

Elements

Sites

Density

15.3837

g/cm³

Volume

153.19

Å³

Cell a

5.8646

Cell b

5.8646

Cell c

5.1431

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
17.46	5.0789	2.8	(1,0,-1,0)
24.63	3.6138	5.1	(1,0,-1,1)
30.48	2.9323	1.5	(2,-1,-1,0)
34.89	2.5716	46.8	(0,0,0,2)
35.35	2.5395	11.3	(2,0,-2,0)
35.35	2.5395	22.6	(2,-2,0,0)
39.58	2.2770	100.0	(2,0,-2,1)
39.58	2.2770	50.0	(2,-2,0,1)
47.00	1.9334	1.4	(2,-1,-1,2)
50.51	1.8069	8.3	(2,0,-2,2)
50.51	1.8069	16.7	(2,-2,0,2)
50.76	1.7985	1.0	(3,-1,-2,1)
50.76	1.7985	1.0	(3,-2,-1,1)
63.45	1.4662	17.0	(4,-2,-2,0)
63.45	1.4662	8.5	(2,-4,2,0)
65.72	1.4209	11.5	(2,0,-2,3)
65.72	1.4209	23.0	(2,-2,0,3)
73.68	1.2858	5.6	(0,0,0,4)
74.50	1.2737	21.7	(4,-2,-2,2)
74.50	1.2737	10.8	(2,-4,2,2)
74.77	1.2697	1.3	(4,0,-4,0)
74.77	1.2697	2.7	(4,-4,0,0)
77.42	1.2327	7.4	(4,0,-4,1)
77.42	1.2327	7.4	(0,4,-4,1)

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Energy Properties

Formation Energy/atom

-0.00566

eV/atom

Energy/atom

-44.13092

eV/atom

Energy above Hull

0.0661

eV/atom

Uncorrected Energy

-44.1309

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

0.8770

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

Au · 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

0.887

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadoesz aaadupnd aaaemlwz aaaepwjo aaafbaek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980109

Reference Citation

The crystal structure and related material properties of SnAu3 were obtained from the Materials Project database (MP-ID: mp-980109, 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_SnAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86464048
_cell_length_b   5.86463970
_cell_length_c   5.14309961
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAu3
_chemical_formula_sum   'Sn2 Au6'
_cell_volume   153.19279061
_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
  Sn  Sn0  1  0.33333300  0.66666700  0.75000100  1.0
  Sn  Sn1  1  0.66666600  0.33333200  0.24999900  1.0
  Au  Au2  1  0.16524967  0.33049834  0.24999900  1.0
  Au  Au3  1  0.66950066  0.83474933  0.24999900  1.0
  Au  Au4  1  0.16525067  0.83474933  0.24999900  1.0
  Au  Au5  1  0.83474833  0.66950066  0.75000100  1.0
  Au  Au6  1  0.33049734  0.16524867  0.75000100  1.0
  Au  Au7  1  0.83474933  0.16524867  0.75000100  1.0

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