NaRu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977128 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NaRu3

MP-ID

mp-977128

Elements

Sites

Density

9.1870

g/cm³

Volume

58.96

Å³

Cell a

4.7903

Cell b

4.7903

Cell c

4.7903

α Angle

132.31

β Angle

132.31

γ Angle

69.74

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 18)

2θ	d (Å)	I	hkl
22.62	3.9301	6.4	(1,1,-1)
25.64	3.4744	18.6	(1,0,-1)
32.70	2.7388	4.9	(1,-1,0)
40.13	2.2470	100.0	(2,0,-1)
41.62	2.1702	5.0	(2,1,-2)
46.20	1.9650	16.6	(2,2,-2)
46.92	1.9366	31.6	(1,-1,1)
52.69	1.7372	2.5	(2,0,-2)
54.22	1.6916	4.6	(2,-1,-1)
57.74	1.5966	1.9	(3,1,-2)
63.91	1.4566	1.4	(3,2,-3)
64.49	1.4450	2.8	(3,0,-2)
67.96	1.3793	20.1	(3,1,-3)
68.52	1.3694	9.8	(2,-2,0)
81.43	1.1818	12.0	(3,3,-4)
82.49	1.1694	23.2	(3,-1,-2)
82.94	1.1641	1.4	(4,1,-3)
86.66	1.1235	10.4	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.81702

eV/atom

Energy/atom

-19.14242

eV/atom

Energy above Hull

0.8170

eV/atom

Uncorrected Energy

-6.4694

eV/atom

Volume/atom

14.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8220

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013940

μB/Å³

Elastic Properties

K_VRH

172.715

GPa

G_VRH

41.644

GPa

Young's Modulus E

115.638

GPa

Poisson Ratio ν

0.388

Pugh Ratio K/G

4.147

Vickers Hardness Est.

0.355

GPa

Ductility

Brittle

Anisotropy

2.080

Lame λ

144.952

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 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

0.441

Family

Binary Alloy

Matrix Element

Ru · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0800

Homogeneous Poisson ν

0.3880

Debye Temperature

292.1

Sound Velocity

2,406.3

m/s

Homogeneity

0.3880

Related Tasks

Related computation task IDs (5)

aaadcujj aaadnvyt aaadwpkm aaaethur aaafsmnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977128

Reference Citation

The crystal structure and related material properties of NaRu3 were obtained from the Materials Project database (MP-ID: mp-977128, 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_NaRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79027725
_cell_length_b   4.79027725
_cell_length_c   4.79027725
_cell_angle_alpha   132.30721684
_cell_angle_beta   132.30721684
_cell_angle_gamma   69.74424195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRu3
_chemical_formula_sum   'Na1 Ru3'
_cell_volume   58.96047296
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru1  1  0.75000000  0.25000000  0.50000000  1.0
  Ru  Ru2  1  0.25000000  0.75000000  0.50000000  1.0
  Ru  Ru3  1  0.50000000  0.50000000  0.00000000  1.0

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