PmDyRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984549 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmDyRh2

MP-ID

mp-984549

Elements

Sites

Density

10.3453

g/cm³

Volume

82.39

Å³

Cell a

4.8836

Cell b

4.8835

Cell c

4.8848

α Angle

60.02

β Angle

60.01

γ Angle

60.01

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
25.79	3.4541	8.2	(1,0,1)
25.80	3.4536	8.2	(1,1,0)
25.80	3.4535	8.2	(0,1,1)
36.79	2.4427	100.0	(0,1,-1)
36.80	2.4424	100.0	(1,1,2)
36.80	2.4423	100.0	(1,0,-1)
36.81	2.4420	99.9	(1,-1,0)
36.81	2.4418	99.9	(2,1,1)
36.81	2.4417	99.9	(1,2,1)
45.48	1.9945	1.9	(0,0,2)
45.49	1.9940	1.9	(0,2,0)
45.49	1.9938	1.9	(2,0,0)
45.50	1.9937	1.9	(2,2,2)
53.02	1.7270	34.8	(2,0,2)
53.03	1.7268	34.8	(2,2,0)
53.03	1.7267	34.8	(0,2,2)
66.27	1.4103	17.7	(1,0,3)
66.28	1.4103	17.7	(1,1,-2)
66.28	1.4102	17.7	(0,1,3)
66.28	1.4101	17.6	(1,-2,1)
66.29	1.4100	17.6	(1,3,0)
66.29	1.4099	17.6	(3,2,3)
66.30	1.4099	17.6	(2,-1,-1)
66.30	1.4099	17.6	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.76779

eV/atom

Energy/atom

-6.79217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2746

eV/atom

Volume/atom

20.60

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5534

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadnvlz aaadusma aaaeikcy aaaevljj aaafxegs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984549

Reference Citation

The crystal structure and related material properties of PmDyRh2 were obtained from the Materials Project database (MP-ID: mp-984549, 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_PmDyRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88363050
_cell_length_b   4.88347329
_cell_length_c   4.88475606
_cell_angle_alpha   60.01626088
_cell_angle_beta   60.00515109
_cell_angle_gamma   60.00562668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmDyRh2
_chemical_formula_sum   'Pm1 Dy1 Rh2'
_cell_volume   82.39260190
_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
  Pm  Pm0  1  0.75000014  0.75000183  0.75000091  1.0
  Dy  Dy1  1  0.25000014  0.25000260  0.25000093  1.0
  Rh  Rh2  1  0.00000460  0.99999662  -0.00000141  1.0
  Rh  Rh3  1  0.49999812  0.50000196  0.50000156  1.0

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