MgAu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30408 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MgAu3

MP-ID

mp-30408

Elements

Sites

Density

14.7944

g/cm³

Volume

552.41

Å³

Cell a

5.7582

Cell b

9.5199

Cell c

10.4805

α Angle

90.00

β Angle

105.94

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
17.60	5.0387	1.5	(0,0,2)
18.54	4.7861	2.8	(1,1,-1)
19.94	4.4534	7.4	(0,1,2)
20.31	4.3720	4.5	(1,0,-2)
22.38	3.9731	8.3	(1,1,-2)
24.67	3.6094	22.4	(1,2,-1)
25.75	3.4601	13.4	(0,2,2)
27.00	3.3022	7.7	(1,0,-3)
27.71	3.2199	5.4	(1,2,-2)
28.61	3.1198	1.1	(1,1,-3)
31.06	2.8791	7.2	(2,0,-1)
33.37	2.6852	2.2	(0,3,2)
34.84	2.5752	5.6	(1,0,-4)
34.94	2.5681	3.0	(1,3,-2)
35.64	2.5193	3.6	(0,0,4)
35.93	2.4998	8.5	(2,0,-3)
36.91	2.4355	21.4	(0,1,4)
37.19	2.4178	44.5	(2,1,-3)
37.80	2.3800	55.8	(0,4,0)
40.51	2.2267	53.8	(0,2,4)
40.77	2.2131	100.0	(2,2,-3)
43.28	2.0903	1.3	(1,4,-2)
44.44	2.0387	1.1	(1,1,-5)
46.00	1.9731	11.6	(0,3,4)

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Energy Properties

Formation Energy/atom

-0.39833

eV/atom

Energy/atom

-3.26136

eV/atom

Energy above Hull

0.0020

eV/atom

Uncorrected Energy

-39.3989

eV/atom

Volume/atom

17.26

Å³

c/a Ratio

1.8201

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

K_VRH

111.519

GPa

G_VRH

29.873

GPa

Young's Modulus E

82.273

GPa

Poisson Ratio ν

0.377

Pugh Ratio K/G

3.733

Vickers Hardness Est.

0.124

GPa

Ductility

Brittle

Anisotropy

0.538

Lame λ

91.604

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

0.885

Family

Binary Alloy

Matrix Element

Au · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5380

Homogeneous Poisson ν

0.3770

Debye Temperature

184.7

Sound Velocity

1,603.5

m/s

Homogeneity

0.3770

Related Tasks

Related computation task IDs (2)

aaacaweu aaaekyva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30408

Reference Citation

The crystal structure and related material properties of MgAu3 were obtained from the Materials Project database (MP-ID: mp-30408, 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_MgAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75816823
_cell_length_b   9.51989267
_cell_length_c   10.48051471
_cell_angle_alpha   90.00000000
_cell_angle_beta   105.94463179
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAu3
_chemical_formula_sum   'Mg8 Au24'
_cell_volume   552.40903472
_cell_formula_units_Z   8
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
  Mg  Mg0  1  0.87613116  0.50131958  0.75226333  1.0
  Mg  Mg1  1  0.12386884  0.49868042  0.24773667  1.0
  Mg  Mg2  1  0.12386884  0.00131958  0.24773667  1.0
  Mg  Mg3  1  0.87613116  0.99868042  0.75226333  1.0
  Mg  Mg4  1  0.54064712  0.75000000  0.08129425  1.0
  Mg  Mg5  1  0.45935288  0.25000000  0.91870575  1.0
  Mg  Mg6  1  0.29366576  0.75000000  0.58733152  1.0
  Mg  Mg7  1  0.70633424  0.25000000  0.41266848  1.0
  Au  Au8  1  0.25169080  0.00000000  0.00000000  1.0
  Au  Au9  1  0.74830920  0.50000000  -0.00000000  1.0
  Au  Au10  1  0.74830920  -0.00000000  -0.00000000  1.0
  Au  Au11  1  0.25169080  0.50000000  0.00000000  1.0
  Au  Au12  1  0.62591156  0.99877439  0.25182312  1.0
  Au  Au13  1  0.37408844  0.00122561  0.74817688  1.0
  Au  Au14  1  0.37408844  0.49877439  0.74817688  1.0
  Au  Au15  1  0.62591156  0.50122561  0.25182312  1.0
  Au  Au16  1  0.08105291  0.25000000  0.66631319  1.0
  Au  Au17  1  0.41473972  0.75000000  0.33368681  1.0
  Au  Au18  1  0.91894709  0.75000000  0.33368681  1.0
  Au  Au19  1  0.58526028  0.25000000  0.66631319  1.0
  Au  Au20  1  0.33290922  0.25000000  0.16632568  1.0
  Au  Au21  1  0.16658453  0.75000000  0.83367432  1.0
  Au  Au22  1  0.66709078  0.75000000  0.83367432  1.0
  Au  Au23  1  0.83341547  0.25000000  0.16632568  1.0
  Au  Au24  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au25  1  -0.00000000  0.50000000  0.50000000  1.0
  Au  Au26  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au27  1  -0.00000000  -0.00000000  0.50000000  1.0
  Au  Au28  1  0.79188224  0.75000000  0.58376548  1.0
  Au  Au29  1  0.20811776  0.25000000  0.41623452  1.0
  Au  Au30  1  0.04470946  0.75000000  0.08941891  1.0
  Au  Au31  1  0.95529054  0.25000000  0.91058109  1.0

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