BeAg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984719 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BeAg3

MP-ID

mp-984719

Elements

Sites

Density

8.6904

g/cm³

Volume

63.56

Å³

Cell a

3.9907

Cell b

3.9907

Cell c

3.9907

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
22.28	3.9907	30.9	(1,0,0)
31.71	2.8219	25.7	(1,1,0)
39.10	2.3040	100.0	(1,1,1)
45.46	1.9954	47.9	(2,0,0)
51.18	1.7847	12.8	(2,1,0)
56.48	1.6292	9.3	(2,1,1)
66.24	1.4109	29.3	(2,2,0)
70.84	1.3302	5.7	(2,2,1)
75.31	1.2620	3.8	(3,1,0)
79.69	1.2033	34.6	(3,1,1)
84.01	1.1520	10.2	(2,2,2)
88.30	1.1068	2.6	(3,2,0)

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Energy Properties

Formation Energy/atom

0.22824

eV/atom

Energy/atom

-2.83881

eV/atom

Energy above Hull

0.2282

eV/atom

Uncorrected Energy

-2.8388

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

103.296

GPa

G_VRH

38.839

GPa

Young's Modulus E

103.540

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.660

Vickers Hardness Est.

2.416

GPa

Ductility

Brittle

Anisotropy

1.754

Lame λ

77.403

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 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

0.734

Family

Binary Alloy

Matrix Element

Ag · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.7540

Homogeneous Poisson ν

0.3330

Debye Temperature

280.8

Sound Velocity

2,371.4

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (5)

aaaddlyn aaadnucz aaadumvo aaaetimr aaafxdyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984719

Reference Citation

The crystal structure and related material properties of BeAg3 were obtained from the Materials Project database (MP-ID: mp-984719, 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_BeAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99071600
_cell_length_b   3.99071600
_cell_length_c   3.99071600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAg3
_chemical_formula_sum   'Be1 Ag3'
_cell_volume   63.55540151
_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
  Ag  Ag1  1  0.50000000  0.00000000  0.50000000  1.0
  Ag  Ag2  1  0.00000000  0.50000000  0.50000000  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.00000000  1.0

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