PrB2IrRh

高熵材料 HEA

MP-ID: mp-3250551 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

PrB2IrRh

MP-ID

mp-3250551

Elements

Sites

Density

10.0888

g/cm³

Volume

150.65

Å³

Cell a

7.0224

Cell b

6.0653

Cell c

5.6050

α Angle

73.87

β Angle

56.07

γ Angle

50.06

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
18.93	4.6873	7.8	(1,0,1)
19.24	4.6131	17.0	(1,0,0)
25.52	3.4903	13.5	(0,1,-1)
29.06	3.0733	2.8	(0,1,1)
31.00	2.8851	100.0	(2,1,0)
33.29	2.6917	2.8	(1,-1,1)
33.83	2.6495	10.3	(1,2,1)
34.30	2.6145	4.8	(2,2,0)
34.91	2.5701	95.5	(1,-1,0)
38.41	2.3437	38.0	(2,0,2)
39.46	2.2833	1.2	(1,2,-1)
39.46	2.2833	1.2	(3,2,1)
41.50	2.1762	38.0	(0,2,-1)
41.50	2.1762	12.7	(3,2,2)
45.55	1.9914	1.7	(2,3,1)
46.18	1.9659	1.8	(0,2,1)
46.90	1.9374	20.8	(3,2,0)
48.87	1.8636	1.5	(2,-1,1)
49.75	1.8328	7.2	(3,1,0)
49.75	1.8328	2.4	(3,3,2)
51.72	1.7676	1.0	(2,-1,2)
52.10	1.7554	2.2	(1,-2,1)
52.10	1.7554	2.2	(1,0,3)
52.43	1.7452	3.8	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.79387

eV/atom

Energy/atom

-24.91232

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9123

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

0.7982

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 · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

2.5218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4146

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.559

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcynf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250551

Reference Citation

The crystal structure and related material properties of PrB2IrRh were obtained from the Materials Project database (MP-ID: mp-3250551, 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_PrB2IrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02238334
_cell_length_b   6.06529601
_cell_length_c   5.60498374
_cell_angle_alpha   73.86959071
_cell_angle_beta   56.06858749
_cell_angle_gamma   50.06183250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrB2IrRh
_chemical_formula_sum   'Pr2 B4 Ir2 Rh2'
_cell_volume   150.65218219
_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
  Pr  Pr0  1  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.18142313  0.81857687  0.18142313  1.0
  B  B3  1  0.07357881  0.42642119  0.07357881  1.0
  B  B4  1  0.81857687  0.18142313  0.81857687  1.0
  B  B5  1  0.42642119  0.07357881  0.42642119  1.0
  Ir  Ir6  1  0.38189933  0.38189933  0.11810067  1.0
  Ir  Ir7  1  0.11810067  0.11810067  0.38189933  1.0
  Rh  Rh8  1  0.86943092  0.86943092  0.13056908  1.0
  Rh  Rh9  1  0.13056908  0.13056908  0.86943092  1.0

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