Na3Rh

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982981 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Na3Rh

MP-ID

mp-982981

Elements

Sites

Density

3.1267

g/cm³

Volume

182.56

Å³

Cell a

6.3585

Cell b

6.3585

Cell c

5.2139

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.10	5.5066	24.3	(1,0,-1,0)
16.10	5.5066	12.2	(1,-1,0,0)
23.50	3.7860	62.0	(1,0,-1,1)
28.07	3.1792	29.8	(2,-1,-1,0)
32.52	2.7533	23.8	(2,0,-2,0)
34.40	2.6070	27.5	(0,0,0,2)
36.92	2.4347	100.0	(2,0,-2,1)
38.20	2.3563	8.2	(1,0,-1,2)
43.48	2.0813	2.3	(3,-1,-2,0)
44.97	2.0159	16.3	(2,-1,-1,2)
47.01	1.9330	25.3	(3,-1,-2,1)
48.06	1.8930	15.3	(2,0,-2,2)
49.67	1.8355	3.9	(3,0,-3,0)
49.67	1.8355	1.9	(3,-3,0,0)
55.44	1.6574	5.9	(1,0,-1,3)
56.58	1.6265	2.2	(3,-1,-2,2)
58.02	1.5896	16.4	(4,-2,-2,0)
60.63	1.5273	2.3	(4,-1,-3,0)
61.82	1.5008	4.0	(3,0,-3,2)
61.82	1.5008	2.0	(3,-3,0,2)
63.28	1.4697	19.1	(2,0,-2,3)
63.47	1.4657	2.9	(3,1,-4,1)
63.47	1.4657	5.8	(4,-1,-3,1)
68.11	1.3767	1.6	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.37189

eV/atom

Energy/atom

-8.33530

eV/atom

Energy above Hull

0.3719

eV/atom

Uncorrected Energy

-2.4611

eV/atom

Volume/atom

22.82

Å³

c/a Ratio

0.8200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0191

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

K_VRH

20.449

GPa

G_VRH

9.445

GPa

Young's Modulus E

24.555

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.165

Vickers Hardness Est.

0.013

GPa

Ductility

Brittle

Anisotropy

0.451

Lame λ

14.152

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 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

0.521

Family

Binary Alloy

Matrix Element

Na · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4510

Homogeneous Poisson ν

0.3000

Debye Temperature

203.7

Sound Velocity

1,941.3

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (5)

aaadoimv aaadvwlb aaaeagxq aaaepzzw aaafbfia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982981

Reference Citation

The crystal structure and related material properties of Na3Rh were obtained from the Materials Project database (MP-ID: mp-982981, 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_Na3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35847535
_cell_length_b   6.35847535
_cell_length_c   5.21392900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Rh
_chemical_formula_sum   'Na6 Rh2'
_cell_volume   182.55837386
_cell_formula_units_Z   2
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  0.17746900  0.35493800  0.25000000  1.0
  Na  Na1  1  0.64506200  0.82253100  0.25000000  1.0
  Na  Na2  1  0.17746900  0.82253100  0.25000000  1.0
  Na  Na3  1  0.82253100  0.64506200  0.75000000  1.0
  Na  Na4  1  0.35493800  0.17746900  0.75000000  1.0
  Na  Na5  1  0.82253100  0.17746900  0.75000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.75000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  0.25000000  1.0

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