RuAu3

Traditional Materials TRA

MP-ID: mp-974365 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

RuAu3

MP-ID

mp-974365

Elements

Sites

Density

16.5117

g/cm³

Volume

139.18

Å³

Cell a

5.8446

Cell b

5.8446

Cell c

4.7048

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 20)

2θ	d (Å)	I	hkl
17.52	5.0615	1.3	(1,0,-1,0)
25.85	3.4460	6.5	(1,0,-1,1)
30.59	2.9223	2.5	(2,-1,-1,0)
35.47	2.5308	23.9	(2,0,-2,0)
38.26	2.3524	26.0	(0,0,0,2)
40.47	2.2288	100.0	(2,0,-2,1)
49.76	1.8325	1.4	(2,-1,-1,2)
51.57	1.7722	1.4	(3,-1,-2,1)
53.16	1.7230	15.2	(2,0,-2,2)
63.69	1.4611	11.8	(4,-2,-2,0)
63.69	1.4611	5.9	(2,2,-4,0)
70.66	1.3331	19.6	(2,0,-2,3)
75.07	1.2654	1.8	(4,0,-4,0)
76.79	1.2412	13.9	(4,-2,-2,2)
76.79	1.2412	7.0	(2,2,-4,2)
78.23	1.2220	5.0	(4,-4,0,1)
78.23	1.2220	9.9	(4,0,-4,1)
81.91	1.1762	3.0	(0,0,0,4)
87.54	1.1144	1.3	(4,-4,0,2)
87.54	1.1144	2.6	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.39022

eV/atom

Energy/atom

-43.90464

eV/atom

Energy above Hull

0.3902

eV/atom

Uncorrected Energy

-4.3838

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

0.8050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8407

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027600

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

0.686

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadoega aaadvsuv aaadxpky aaaeqcdo aaafbeka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974365

Reference Citation

The crystal structure and related material properties of RuAu3 were obtained from the Materials Project database (MP-ID: mp-974365, 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_RuAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84456049
_cell_length_b   5.84456049
_cell_length_c   4.70478600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuAu3
_chemical_formula_sum   'Ru2 Au6'
_cell_volume   139.17915557
_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
  Ru  Ru0  1  0.33333300  0.66666700  0.75000000  1.0
  Ru  Ru1  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au2  1  0.16903400  0.33806900  0.25000000  1.0
  Au  Au3  1  0.66193100  0.83096600  0.25000000  1.0
  Au  Au4  1  0.16903400  0.83096600  0.25000000  1.0
  Au  Au5  1  0.83096600  0.66193100  0.75000000  1.0
  Au  Au6  1  0.33806900  0.16903400  0.75000000  1.0
  Au  Au7  1  0.83096600  0.16903400  0.75000000  1.0

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