Zr3Ag

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30362 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Zr3Ag

MP-ID

mp-30362

Elements

Sites

Density

7.3546

g/cm³

Volume

86.15

Å³

Cell a

4.4165

Cell b

4.4165

Cell c

4.4165

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 6)

2θ	d (Å)	I	hkl
35.20	2.5499	100.0	(1,1,1)
40.87	2.2083	49.0	(2,0,0)
59.17	1.5615	31.7	(2,2,0)
70.75	1.3316	36.4	(3,1,1)
74.41	1.2749	10.5	(2,2,2)
88.57	1.1041	5.1	(4,0,0)

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Energy Properties

Formation Energy/atom

0.02190

eV/atom

Energy/atom

-22.37941

eV/atom

Energy above Hull

0.1038

eV/atom

Uncorrected Energy

-7.0959

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

97.309

GPa

G_VRH

21.026

GPa

Young's Modulus E

58.840

GPa

Poisson Ratio ν

0.399

Pugh Ratio K/G

4.628

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.028

Lame λ

83.292

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 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

0.817

Family

Zr-based Alloy

Matrix Element

Zr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0280

Homogeneous Poisson ν

0.3990

Debye Temperature

204.7

Sound Velocity

1,913.9

m/s

Homogeneity

0.3990

Related Tasks

Related computation task IDs (5)

aaaddvrs aaadmvbi aaadsuvc aaaerdzw aaafwyfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30362

Reference Citation

The crystal structure and related material properties of Zr3Ag were obtained from the Materials Project database (MP-ID: mp-30362, 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_Zr3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41649500
_cell_length_b   4.41649500
_cell_length_c   4.41649500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ag
_chemical_formula_sum   'Zr3 Ag1'
_cell_volume   86.14562561
_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
  Zr  Zr0  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.50000000  0.50000000  1.0
  Zr  Zr2  1  0.50000000  0.00000000  0.50000000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.00000000  1.0

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