ZrRh

Traditional Materials TRA

MP-ID: mp-1017545 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

ZrRh

MP-ID

mp-1017545

Elements

Sites

Density

8.9402

g/cm³

Volume

72.11

Å³

Cell a

3.1614

Cell b

4.7706

Cell c

4.7816

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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 12)

2θ	d (Å)	I	hkl
37.62	2.3908	27.5	(0,0,2)
37.71	2.3853	27.6	(0,2,0)
39.03	2.3080	100.0	(1,1,1)
54.33	1.6886	18.6	(0,2,2)
58.38	1.5807	7.5	(2,0,0)
68.84	1.3638	17.6	(1,1,3)
68.96	1.3618	17.9	(1,3,1)
71.56	1.3186	7.9	(2,0,2)
71.62	1.3176	8.0	(2,2,0)
80.32	1.1954	2.8	(0,0,4)
80.54	1.1927	2.9	(0,4,0)
83.83	1.1540	10.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.83440

eV/atom

Energy/atom

-24.27742

eV/atom

Energy above Hull

0.0509

eV/atom

Uncorrected Energy

-8.7021

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

1.5125

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

0.755

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (4)

aaaddunw aaadmojy aaaeuolk aaafscme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017545

Reference Citation

The crystal structure and related material properties of ZrRh were obtained from the Materials Project database (MP-ID: mp-1017545, 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   3.16139300
_cell_length_b   4.77060300
_cell_length_c   4.78156200
_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   'Zr2 Rh2'
_cell_volume   72.11432714
_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
  Zr  Zr0  1  0.50000000  0.75000000  0.24588900  1.0
  Zr  Zr1  1  0.50000000  0.25000000  0.75411100  1.0
  Rh  Rh2  1  0.00000000  0.25000000  0.26046800  1.0
  Rh  Rh3  1  0.00000000  0.75000000  0.73953200  1.0

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