Pr4Nd(B3Ru)2

高熵材料 HEA

MP-ID: mp-3293844 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Pr4Nd(B3Ru)2

MP-ID

mp-3293844

Elements

Sites

Density

7.1688

g/cm³

Volume

225.82

Å³

Cell a

5.6089

Cell b

5.6089

Cell c

8.8986

α Angle

71.63

β Angle

71.63

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
10.67	8.2885	3.3	(0,0,1)
18.61	4.7673	1.5	(1,0,0)
21.44	4.1442	29.8	(0,0,2)
23.24	3.8275	2.1	(1,1,2)
23.24	3.8275	1.0	(1,0,-1)
25.64	3.4749	9.6	(1,0,2)
25.64	3.4749	4.8	(1,1,-1)
31.19	2.8673	49.2	(1,1,3)
31.91	2.8044	100.0	(1,-1,0)
31.91	2.8044	50.0	(2,1,1)
32.41	2.7628	5.5	(0,0,3)
34.25	2.6181	11.1	(1,0,3)
34.25	2.6181	22.3	(0,1,3)
38.77	2.3226	36.9	(2,1,3)
38.77	2.3226	9.2	(1,2,-1)
38.77	2.3226	9.2	(2,1,-1)
41.37	2.1824	2.8	(0,2,-1)
41.37	2.1824	1.4	(2,0,-1)
43.68	2.0721	8.6	(0,0,4)
44.19	2.0494	1.3	(1,0,4)
45.23	2.0049	11.8	(2,0,3)
45.23	2.0049	5.9	(2,2,-1)
46.12	1.9682	6.2	(1,2,4)
46.12	1.9682	9.3	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.47096

eV/atom

Energy/atom

-19.08334

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-19.0833

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

1.5865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

2.3019

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4644

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.515

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293844

Reference Citation

The crystal structure and related material properties of Pr4Nd(B3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3293844, 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_Pr4Nd(B3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60884561
_cell_length_b   5.60884669
_cell_length_c   8.89861663
_cell_angle_alpha   71.62995587
_cell_angle_beta   71.62995113
_cell_angle_gamma   60.00001095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Nd(B3Ru)2
_chemical_formula_sum   'Pr4 Nd1 B6 Ru2'
_cell_volume   225.81504176
_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  0.99972535  0.99972535  0.00082296  1.0
  Pr  Pr1  1  0.24999691  0.24999691  0.25000728  1.0
  Pr  Pr2  1  0.75003898  0.75003898  0.74988406  1.0
  Pr  Pr3  1  0.41755469  0.41755469  0.74733392  1.0
  Nd  Nd4  1  0.58161873  0.58161873  0.25514481  1.0
  B  B5  1  0.17174634  0.82853179  0.49962663  1.0
  B  B6  1  0.82853179  0.50009524  0.49962663  1.0
  B  B7  1  0.50009524  0.17174634  0.49962663  1.0
  B  B8  1  0.17174634  0.50009524  0.49962663  1.0
  B  B9  1  0.50009524  0.82853179  0.49962663  1.0
  B  B10  1  0.82853179  0.17174634  0.49962663  1.0
  Ru  Ru11  1  0.11877904  0.11877904  0.64366089  1.0
  Ru  Ru12  1  0.88153756  0.88153756  0.35538933  1.0

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