ReAu3

Traditional Materials TRA

MP-ID: mp-974584 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ReAu3

MP-ID

mp-974584

Elements

Sites

Density

18.8228

g/cm³

Volume

68.56

Å³

Cell a

4.8820

Cell b

4.8820

Cell c

4.8820

α Angle

128.93

β Angle

128.93

γ Angle

75.12

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 8)

2θ	d (Å)	I	hkl
38.15	2.3592	100.0	(2,0,-1)
42.98	2.1045	36.0	(1,-1,1)
46.96	1.9350	14.0	(2,2,-2)
62.41	1.4881	12.1	(2,-2,0)
65.53	1.4244	20.9	(3,1,-3)
75.54	1.2586	28.1	(3,-1,-2)
81.29	1.1836	11.7	(3,3,-4)
81.62	1.1796	11.6	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.65511

eV/atom

Energy/atom

-50.38627

eV/atom

Energy above Hull

0.6551

eV/atom

Uncorrected Energy

-4.9114

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0680

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000990

μB/Å³

Elastic Properties

K_VRH

-90.510

GPa

G_VRH

54.174

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.671

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-0.123

Lame λ

-126.626

GPa

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)

aaaddpmu aaadnxhe aaadwouh aaaetfmx aaafczpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974584

Reference Citation

The crystal structure and related material properties of ReAu3 were obtained from the Materials Project database (MP-ID: mp-974584, 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_ReAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88202473
_cell_length_b   4.88202473
_cell_length_c   4.88202473
_cell_angle_alpha   128.93016058
_cell_angle_beta   128.93016058
_cell_angle_gamma   75.12297430
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAu3
_chemical_formula_sum   'Re1 Au3'
_cell_volume   68.55612088
_cell_formula_units_Z   1
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
  Re  Re0  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au1  1  0.75000000  0.25000000  0.50000000  1.0
  Au  Au2  1  0.25000000  0.75000000  0.50000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.00000000  1.0

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