BeAu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983539 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BeAu3

MP-ID

mp-983539

Elements

Sites

Density

15.4294

g/cm³

Volume

64.56

Å³

Cell a

4.0117

Cell b

4.0117

Cell c

4.0117

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.16	4.0117	31.2	(1,0,0)
31.54	2.8367	26.6	(1,1,0)
38.88	2.3162	100.0	(1,1,1)
45.21	2.0059	49.2	(2,0,0)
50.90	1.7941	14.4	(2,1,0)
56.16	1.6378	10.7	(2,1,1)
65.85	1.4184	32.5	(2,2,0)
70.41	1.3372	6.9	(2,2,1)
74.84	1.2686	4.7	(3,1,0)
79.19	1.2096	39.6	(3,1,1)
83.47	1.1581	11.7	(2,2,2)
87.72	1.1127	3.3	(3,2,0)

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Energy Properties

Formation Energy/atom

0.08001

eV/atom

Energy/atom

-3.31026

eV/atom

Energy above Hull

0.1818

eV/atom

Uncorrected Energy

-3.3103

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

140.648

GPa

G_VRH

30.875

GPa

Young's Modulus E

86.309

GPa

Poisson Ratio ν

0.398

Pugh Ratio K/G

4.555

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.061

Lame λ

120.065

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

0.765

Family

Binary Alloy

Matrix Element

Au · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0610

Homogeneous Poisson ν

0.3980

Debye Temperature

188.5

Sound Velocity

1,600.8

m/s

Homogeneity

0.3980

Related Tasks

Related computation task IDs (5)

aaadnviy aaadtlqp aaadxjyy aaaetiut aaafcwzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983539

Reference Citation

The crystal structure and related material properties of BeAu3 were obtained from the Materials Project database (MP-ID: mp-983539, 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_BeAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01170600
_cell_length_b   4.01170600
_cell_length_c   4.01170600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAu3
_chemical_formula_sum   'Be1 Au3'
_cell_volume   64.56353397
_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
  Be  Be0  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au1  1  0.00000000  0.50000000  0.50000000  1.0
  Au  Au2  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.00000000  1.0

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