PaRh3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30825 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

PaRh3

MP-ID

mp-30825

Elements

Sites

Density

13.6866

g/cm³

Volume

65.49

Å³

Cell a

4.0307

Cell b

4.0307

Cell c

4.0307

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 12)

2θ	d (Å)	I	hkl
22.05	4.0307	14.5	(1,0,0)
31.39	2.8502	12.6	(1,1,0)
38.69	2.3271	100.0	(1,1,1)
44.98	2.0154	49.0	(2,0,0)
50.64	1.8026	7.2	(2,1,0)
55.87	1.6455	5.5	(2,1,1)
65.50	1.4251	31.8	(2,2,0)
70.03	1.3436	3.6	(2,2,1)
74.43	1.2746	2.5	(3,1,0)
78.74	1.2153	37.7	(3,1,1)
82.99	1.1636	11.1	(2,2,2)
87.20	1.1179	1.8	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.93839

eV/atom

Energy/atom

-38.25457

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2546

eV/atom

Volume/atom

16.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0042

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

212.903

GPa

G_VRH

92.757

GPa

Young's Modulus E

242.984

GPa

Poisson Ratio ν

0.310

Pugh Ratio K/G

2.295

Vickers Hardness Est.

7.709

GPa

Ductility

Brittle

Anisotropy

0.024

Lame λ

151.065

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

0.641

Family

Binary Alloy

Matrix Element

Rh · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0240

Homogeneous Poisson ν

0.3100

Debye Temperature

411.1

Sound Velocity

2,911.5

m/s

Homogeneity

0.3100

Related Tasks

Related computation task IDs (5)

aaadmwrk aaadsutz aaaegxjr aaaeulme aaafcazu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30825

Reference Citation

The crystal structure and related material properties of PaRh3 were obtained from the Materials Project database (MP-ID: mp-30825, 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_PaRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03072325
_cell_length_b   4.03072325
_cell_length_c   4.03072325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaRh3
_chemical_formula_sum   'Pa1 Rh3'
_cell_volume   65.48607202
_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
  Pa  Pa0  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh2  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.00000000  1.0

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