Pr3Nd9Rh4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295807 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr3Nd9Rh4

MP-ID

mp-3295807

Elements

Sites

Density

7.3801

g/cm³

Volume

479.82

Å³

Cell a

7.3205

Cell b

10.0506

Cell c

6.5215

α Angle

90.00

β Angle

89.93

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.20	5.4708	6.5	(0,1,1)
17.65	5.0253	6.5	(0,2,0)
18.21	4.8723	4.5	(1,0,1)
18.23	4.8667	4.4	(1,0,-1)
20.25	4.3843	4.5	(1,1,1)
20.27	4.3802	4.3	(1,1,-1)
25.46	3.4981	5.3	(1,2,1)
25.48	3.4960	5.4	(1,2,-1)
25.91	3.4393	5.5	(2,1,0)
27.35	3.2608	10.8	(0,0,2)
27.94	3.1934	8.6	(2,0,1)
27.97	3.1903	8.8	(2,0,-1)
29.35	3.0435	25.7	(2,1,1)
29.37	3.0408	25.3	(2,1,-1)
29.99	2.9800	100.0	(0,3,1)
29.99	2.9799	18.0	(1,0,2)
30.01	2.9774	17.6	(1,0,-2)
30.21	2.9586	54.3	(2,2,0)
31.31	2.8570	52.8	(1,1,2)
31.33	2.8547	53.0	(1,1,-2)
32.43	2.7606	34.0	(1,3,1)
32.44	2.7596	33.4	(1,3,-1)
32.74	2.7354	16.4	(0,2,2)
33.24	2.6953	45.5	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.44653

eV/atom

Energy/atom

-28.54146

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5415

eV/atom

Volume/atom

29.99

Å³

c/a Ratio

0.8909

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0333

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9841

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1817

J/mol·K

Ω Parameter

0.6112

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.821%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4947

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295807

Reference Citation

The crystal structure and related material properties of Pr3Nd9Rh4 were obtained from the Materials Project database (MP-ID: mp-3295807, 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_Pr3Nd9Rh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32048954
_cell_length_b   10.05057060
_cell_length_c   6.52153227
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.93415783
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Nd9Rh4
_chemical_formula_sum   'Pr3 Nd9 Rh4'
_cell_volume   479.82205203
_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
  Pr  Pr0  1  0.03883474  0.25000000  0.14435623  1.0
  Pr  Pr1  1  0.53850837  0.25000000  0.35599087  1.0
  Pr  Pr2  1  0.46124210  0.75000000  0.64479935  1.0
  Nd  Nd3  1  0.33023136  0.56763277  0.17242437  1.0
  Nd  Nd4  1  0.33023136  0.93236823  0.17242437  1.0
  Nd  Nd5  1  0.83065543  0.56758192  0.32690547  1.0
  Nd  Nd6  1  0.83065543  0.93241908  0.32690547  1.0
  Nd  Nd7  1  0.16944788  0.06695022  0.67281365  1.0
  Nd  Nd8  1  0.16944788  0.43304978  0.67281365  1.0
  Nd  Nd9  1  0.66991474  0.06730054  0.82753669  1.0
  Nd  Nd10  1  0.66991474  0.43269946  0.82753669  1.0
  Nd  Nd11  1  0.96037146  0.75000000  0.85482895  1.0
  Rh  Rh12  1  0.62260806  0.75000000  0.06842500  1.0
  Rh  Rh13  1  0.12122260  0.75000000  0.43233484  1.0
  Rh  Rh14  1  0.87846911  0.25000000  0.56993046  1.0
  Rh  Rh15  1  0.37824976  0.25000000  0.92996793  1.0

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