NiAg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976772 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NiAg3

MP-ID

mp-976772

Elements

Sites

Density

9.8522

g/cm³

Volume

64.43

Å³

Cell a

4.0090

Cell b

4.0090

Cell c

4.0090

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 9)

2θ	d (Å)	I	hkl
22.17	4.0090	4.4	(1,0,0)
31.56	2.8348	3.7	(1,1,0)
38.91	2.3146	100.0	(1,1,1)
45.24	2.0045	47.9	(2,0,0)
50.93	1.7929	1.8	(2,1,0)
56.20	1.6367	1.4	(2,1,1)
65.90	1.4174	29.2	(2,2,0)
79.25	1.2088	34.2	(3,1,1)
83.54	1.1573	10.0	(2,2,2)

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Energy Properties

Formation Energy/atom

0.18964

eV/atom

Energy/atom

-18.82270

eV/atom

Energy above Hull

0.1896

eV/atom

Uncorrected Energy

-3.3798

eV/atom

Volume/atom

16.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

K_VRH

127.322

GPa

G_VRH

28.170

GPa

Young's Modulus E

78.705

GPa

Poisson Ratio ν

0.397

Pugh Ratio K/G

4.520

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.648

Lame λ

108.542

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

0.805

Family

Binary Alloy

Matrix Element

Ag · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6480

Homogeneous Poisson ν

0.3970

Debye Temperature

225.5

Sound Velocity

1,913.4

m/s

Homogeneity

0.3970

Related Tasks

Related computation task IDs (5)

aaadcqhf aaadnvmv aaadtkcf aaaetgza aaafjbgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976772

Reference Citation

The crystal structure and related material properties of NiAg3 were obtained from the Materials Project database (MP-ID: mp-976772, 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_NiAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00903000
_cell_length_b   4.00903000
_cell_length_c   4.00903000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAg3
_chemical_formula_sum   'Ni1 Ag3'
_cell_volume   64.43441923
_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
  Ni  Ni0  1  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag2  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag3  1  0.00000000  0.50000000  0.00000000  1.0

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