ZrRh

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-669917 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ZrRh

MP-ID

mp-669917

Elements

Sites

Density

8.8929

g/cm³

Volume

145.00

Å³

Cell a

4.4704

Cell b

5.2659

Cell c

6.1594

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
22.21	4.0025	8.0	(0,1,1)
26.15	3.4080	4.2	(1,1,0)
28.99	3.0797	4.0	(0,0,2)
29.97	2.9820	21.0	(1,1,1)
34.05	2.6329	14.7	(0,2,0)
35.39	2.5361	79.7	(1,0,2)
37.14	2.4210	46.0	(0,2,1)
39.44	2.2849	100.0	(1,1,2)
40.35	2.2352	62.7	(2,0,0)
42.46	2.1289	86.8	(1,2,1)
45.31	2.0013	2.9	(0,2,2)
46.54	1.9515	2.2	(2,1,1)
47.53	1.9129	16.0	(0,1,3)
49.93	1.8266	7.2	(1,2,2)
50.45	1.8090	1.7	(2,0,2)
52.00	1.7587	7.5	(1,1,3)
53.80	1.7040	7.8	(2,2,0)
54.35	1.6881	5.5	(0,3,1)
55.99	1.6423	27.2	(2,2,1)
56.31	1.6339	2.8	(1,3,0)
56.87	1.6191	2.9	(0,2,3)
58.44	1.5792	4.0	(1,3,1)
60.73	1.5250	1.3	(0,3,2)
60.85	1.5223	1.8	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.88529

eV/atom

Energy/atom

-24.32830

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3283

eV/atom

Volume/atom

18.12

Å³

c/a Ratio

1.3778

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

155.521

GPa

G_VRH

46.847

GPa

Young's Modulus E

127.717

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.320

Vickers Hardness Est.

1.663

GPa

Ductility

Brittle

Anisotropy

0.365

Lame λ

124.290

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3650

Homogeneous Poisson ν

0.3630

Debye Temperature

292.9

Sound Velocity

2,585.1

m/s

Homogeneity

0.3630

Related Tasks

Related computation task IDs (5)

aaadmjlp aaadsmyg aaaeljvo aaaeujzp aaafxhab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669917

Reference Citation

The crystal structure and related material properties of ZrRh were obtained from the Materials Project database (MP-ID: mp-669917, 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_ZrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47044155
_cell_length_b   5.26584998
_cell_length_c   6.15940958
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRh
_chemical_formula_sum   'Zr4 Rh4'
_cell_volume   144.99665632
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.75000000  0.85851959  0.82305540  1.0
  Zr  Zr1  1  0.25000000  0.35851959  0.67694460  1.0
  Zr  Zr2  1  0.75000000  0.64148041  0.32305540  1.0
  Zr  Zr3  1  0.25000000  0.14148041  0.17694460  1.0
  Rh  Rh4  1  0.75000000  0.17003167  0.45401299  1.0
  Rh  Rh5  1  0.25000000  0.82996833  0.54598701  1.0
  Rh  Rh6  1  0.25000000  0.67003167  0.04598701  1.0
  Rh  Rh7  1  0.75000000  0.32996833  0.95401299  1.0

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