PrB2IrRu

高熵材料 HEA

MP-ID: mp-3250471 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

PrB2IrRu

MP-ID

mp-3250471

Elements

Sites

Density

10.0407

g/cm³

Volume

150.77

Å³

Cell a

6.9353

Cell b

6.0547

Cell c

5.5976

α Angle

72.93

β Angle

56.57

γ Angle

50.50

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
19.07	4.6536	8.2	(1,0,0)
19.07	4.6535	8.2	(1,1,1)
19.07	4.6534	8.2	(0,0,1)
19.07	4.6534	8.2	(0,1,0)
19.19	4.6243	15.8	(1,0,1)
25.85	3.4463	11.1	(2,1,1)
25.85	3.4461	11.2	(0,1,-1)
28.29	3.1541	6.6	(0,1,1)
31.12	2.8742	52.3	(2,1,0)
31.12	2.8742	52.3	(2,2,1)
31.12	2.8741	52.3	(1,1,-1)
31.12	2.8741	52.3	(1,2,0)
33.28	2.6924	9.6	(1,0,-1)
33.28	2.6923	9.6	(1,2,1)
33.49	2.6755	1.4	(2,0,1)
33.49	2.6755	1.4	(2,1,2)
33.49	2.6754	1.4	(1,-1,1)
33.49	2.6754	1.4	(1,0,2)
34.42	2.6057	100.0	(1,-1,0)
34.42	2.6057	100.0	(1,1,2)
34.71	2.5841	8.7	(2,2,0)
38.95	2.3122	73.6	(2,0,2)
39.97	2.2559	2.7	(3,2,1)
39.97	2.2558	2.7	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.73944

eV/atom

Energy/atom

-25.11555

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1156

eV/atom

Volume/atom

15.08

Å³

c/a Ratio

0.8071

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

2.7847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4024

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcykd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250471

Reference Citation

The crystal structure and related material properties of PrB2IrRu were obtained from the Materials Project database (MP-ID: mp-3250471, 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_PrB2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93531251
_cell_length_b   6.05466253
_cell_length_c   5.59756754
_cell_angle_alpha   72.92805790
_cell_angle_beta   56.57305541
_cell_angle_gamma   50.49541576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrB2IrRu
_chemical_formula_sum   'Pr2 B4 Ir2 Ru2'
_cell_volume   150.76677216
_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  0.50001288  0.49998505  0.49999106  1.0
  Pr  Pr1  1  0.75002074  0.74998265  0.74998659  1.0
  B  B2  1  0.17482930  0.82515812  0.17484810  1.0
  B  B3  1  0.06785951  0.43215200  0.06785607  1.0
  B  B4  1  0.82514985  0.17485062  0.82517413  1.0
  B  B5  1  0.43215153  0.06785506  0.43213478  1.0
  Ir  Ir6  1  0.38365149  0.38366555  0.11635959  1.0
  Ir  Ir7  1  0.11633986  0.11634739  0.38364537  1.0
  Ru  Ru8  1  0.86543487  0.86547207  0.13454635  1.0
  Ru  Ru9  1  0.13454997  0.13453150  0.86545796  1.0

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