Na2Dy(P2Rh3)3

High-Entropy Materials HEA

MP-ID: mp-3294285 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Na2Dy(P2Rh3)3

MP-ID

mp-3294285

Elements

Sites

Density

8.1192

g/cm³

Volume

540.13

Å³

Cell a

3.9031

Cell b

11.1416

Cell c

12.4203

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
7.12	12.4203	2.2	(0,0,1)
10.67	8.2937	14.9	(0,1,1)
14.26	6.2102	20.2	(0,0,2)
15.91	5.5708	5.7	(0,2,0)
16.34	5.4245	1.6	(0,1,2)
21.43	4.1468	2.5	(0,2,2)
21.46	4.1401	7.3	(0,0,3)
22.92	3.8808	2.6	(0,1,3)
23.90	3.7236	3.3	(1,0,1)
25.03	3.5582	7.0	(0,3,1)
25.22	3.5316	4.3	(1,1,1)
26.83	3.3229	1.3	(0,2,3)
27.99	3.1874	8.7	(0,3,2)
28.17	3.1682	3.2	(1,1,2)
28.75	3.1051	6.4	(0,0,4)
31.48	2.8422	5.4	(1,2,2)
31.50	2.8400	12.0	(1,0,3)
32.14	2.7854	3.3	(0,4,0)
32.38	2.7646	1.4	(0,3,3)
32.96	2.7179	3.5	(0,4,1)
33.30	2.6905	2.1	(1,3,0)
35.32	2.5415	4.8	(0,4,2)
36.39	2.4688	100.0	(1,3,2)
36.99	2.4300	34.3	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.92239

eV/atom

Energy/atom

-18.16399

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1640

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

3.1822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

1.2854

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.055%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4589

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294285

Reference Citation

The crystal structure and related material properties of Na2Dy(P2Rh3)3 were obtained from the Materials Project database (MP-ID: mp-3294285, 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_Na2Dy(P2Rh3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90313454
_cell_length_b   11.14164331
_cell_length_c   12.42033946
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Dy(P2Rh3)3
_chemical_formula_sum   'Na4 Dy2 P12 Rh18'
_cell_volume   540.12743559
_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
  Na  Na0  1  0.50000000  0.82110962  0.20561327  1.0
  Na  Na1  1  0.50000000  0.17889038  0.20561327  1.0
  Na  Na2  1  0.00000000  0.67889038  0.79438673  1.0
  Na  Na3  1  0.00000000  0.32110962  0.79438673  1.0
  Dy  Dy4  1  0.00000000  0.50000000  0.52958620  1.0
  Dy  Dy5  1  0.50000000  0.00000000  0.47041380  1.0
  P  P6  1  0.50000000  0.50000000  0.88118809  1.0
  P  P7  1  0.00000000  0.00000000  0.11881191  1.0
  P  P8  1  0.50000000  0.50000000  0.34878827  1.0
  P  P9  1  0.00000000  0.00000000  0.65121173  1.0
  P  P10  1  0.50000000  0.31072225  0.62028193  1.0
  P  P11  1  0.50000000  0.68927775  0.62028193  1.0
  P  P12  1  0.00000000  0.18927775  0.37971807  1.0
  P  P13  1  0.00000000  0.81072225  0.37971807  1.0
  P  P14  1  0.50000000  0.84467666  0.89249991  1.0
  P  P15  1  0.50000000  0.15532334  0.89249991  1.0
  P  P16  1  0.00000000  0.65532334  0.10750009  1.0
  P  P17  1  0.00000000  0.34467666  0.10750009  1.0
  Rh  Rh18  1  0.50000000  0.50000000  0.16568712  1.0
  Rh  Rh19  1  0.00000000  0.00000000  0.83431288  1.0
  Rh  Rh20  1  0.50000000  0.50000000  0.69637733  1.0
  Rh  Rh21  1  0.00000000  0.00000000  0.30362267  1.0
  Rh  Rh22  1  0.00000000  0.50000000  0.98619900  1.0
  Rh  Rh23  1  0.50000000  0.00000000  0.01380100  1.0
  Rh  Rh24  1  0.50000000  0.33207284  0.99284739  1.0
  Rh  Rh25  1  0.50000000  0.66792716  0.99284739  1.0
  Rh  Rh26  1  0.00000000  0.16792716  0.00715261  1.0
  Rh  Rh27  1  0.00000000  0.83207284  0.00715261  1.0
  Rh  Rh28  1  0.50000000  0.29420297  0.43088868  1.0
  Rh  Rh29  1  0.50000000  0.70579703  0.43088868  1.0
  Rh  Rh30  1  0.00000000  0.20579703  0.56911132  1.0
  Rh  Rh31  1  0.00000000  0.79420297  0.56911132  1.0
  Rh  Rh32  1  0.50000000  0.87469295  0.71062056  1.0
  Rh  Rh33  1  0.50000000  0.12530705  0.71062056  1.0
  Rh  Rh34  1  0.00000000  0.62530705  0.28937944  1.0
  Rh  Rh35  1  0.00000000  0.37469295  0.28937944  1.0

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