TaRh3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1020 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

TaRh3

MP-ID

mp-1020

Elements

Sites

Density

14.0310

g/cm³

Volume

57.95

Å³

Cell a

3.8698

Cell b

3.8698

Cell c

3.8698

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

Yes

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 11)

2θ	d (Å)	I	hkl
22.98	3.8698	6.6	(1,0,0)
32.73	2.7364	5.6	(1,1,0)
40.37	2.2342	100.0	(1,1,1)
46.96	1.9349	48.5	(2,0,0)
52.91	1.7306	3.1	(2,1,0)
58.42	1.5798	2.4	(2,1,1)
68.59	1.3682	30.8	(2,2,0)
73.40	1.2899	1.6	(2,2,1)
78.10	1.2237	1.1	(3,1,0)
82.71	1.1668	37.0	(3,1,1)
87.28	1.1171	11.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.63878

eV/atom

Energy/atom

-30.88891

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8889

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

260.037

GPa

G_VRH

153.820

GPa

Young's Modulus E

385.457

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.691

Vickers Hardness Est.

17.590

GPa

Ductility

Ductile

Anisotropy

0.270

Lame λ

157.490

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 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

0.721

Family

Binary Alloy

Matrix Element

Rh · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2700

Homogeneous Poisson ν

0.2530

Debye Temperature

448.9

Sound Velocity

3,677.1

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (5)

aaadmpzx aaadqxln aaaeillx aaaeutyz aaafsbnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020

Reference Citation

The crystal structure and related material properties of TaRh3 were obtained from the Materials Project database (MP-ID: mp-1020, 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_TaRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86978351
_cell_length_b   3.86978351
_cell_length_c   3.86978351
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRh3
_chemical_formula_sum   'Ta1 Rh3'
_cell_volume   57.95087650
_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
  Ta  Ta0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Rh  Rh1  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.50000000  0.50000000  -0.00000000  1.0
  Rh  Rh3  1  0.50000000  -0.00000000  0.50000000  1.0

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