Pr2B4RuRh4

高熵材料 HEA

MP-ID: mp-3250544 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Pr2B4RuRh4

MP-ID

mp-3250544

Elements

Sites

Density

8.9693

g/cm³

Volume

155.10

Å³

Cell a

7.5331

Cell b

6.3384

Cell c

5.6429

α Angle

77.67

β Angle

55.29

γ Angle

47.04

Space Group

F222

Point Group

222

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
15.53	5.7044	2.7	(1,1,0)
18.03	4.9201	2.8	(1,0,1)
20.00	4.4387	6.9	(1,0,0)
20.00	4.4387	2.3	(0,0,1)
23.88	3.7257	1.9	(2,1,1)
29.93	2.9852	65.3	(2,2,1)
29.93	2.9852	65.3	(2,1,0)
31.36	2.8522	13.6	(2,2,0)
32.70	2.7382	7.6	(1,-1,1)
36.41	2.4676	100.0	(3,2,1)
36.53	2.4601	99.9	(2,0,2)
37.33	2.4092	95.1	(1,-1,0)
37.33	2.4092	95.1	(1,1,2)
39.79	2.2655	55.6	(3,2,2)
39.79	2.2655	18.5	(0,1,-2)
43.90	2.0622	5.1	(3,3,1)
43.90	2.0622	5.1	(3,2,0)
45.72	1.9846	30.3	(2,3,1)
45.72	1.9846	30.3	(2,1,-1)
47.84	1.9015	6.1	(3,3,0)
48.89	1.8629	11.0	(4,2,2)
49.53	1.8405	10.3	(1,3,0)
49.53	1.8405	10.3	(3,1,0)
49.83	1.8300	1.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.73505

eV/atom

Energy/atom

-19.84076

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8408

eV/atom

Volume/atom

14.10

Å³

c/a Ratio

0.7491

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.364

Element Family

Metalloid-Nonmetal

Solute Fraction

0.636

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5060

J/mol·K

Ω Parameter

2.4779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4121

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.007

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcymy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250544

Reference Citation

The crystal structure and related material properties of Pr2B4RuRh4 were obtained from the Materials Project database (MP-ID: mp-3250544, 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_Pr2B4RuRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53308939
_cell_length_b   6.33835308
_cell_length_c   5.64286541
_cell_angle_alpha   77.67496942
_cell_angle_beta   55.28642693
_cell_angle_gamma   47.03858656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2B4RuRh4
_chemical_formula_sum   'Pr2 B4 Ru1 Rh4'
_cell_volume   155.09800219
_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  0.85757043  0.85757043  0.14242957  1.0
  Pr  Pr1  1  0.14242957  0.14242957  0.85757043  1.0
  B  B2  1  0.78740025  0.47486838  0.53757734  1.0
  B  B3  1  0.20015503  0.53757734  0.47486838  1.0
  B  B4  1  0.53757734  0.20015503  0.78740025  1.0
  B  B5  1  0.47486838  0.78740025  0.20015503  1.0
  Ru  Ru6  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh7  1  0.49883720  0.49883720  0.00116280  1.0
  Rh  Rh8  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh9  1  0.00116280  0.00116280  0.49883720  1.0
  Rh  Rh10  1  0.25000000  0.25000000  0.25000000  1.0

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