Pa2B(IrOs2)2

高熵材料 HEA

MP-ID: mp-3250481 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Pa2B(IrOs2)2

MP-ID

mp-3250481

Elements

Sites

Density

19.0115

g/cm³

Volume

141.34

Å³

Cell a

5.8526

Cell b

5.8526

Cell c

5.8335

α Angle

60.11

β Angle

60.11

γ Angle

59.84

Space Group

Imm2

Point Group

mm2

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 20)

2θ	d (Å)	I	hkl
30.55	2.9262	1.1	(2,1,1)
37.67	2.3876	100.0	(2,0,0)
37.70	2.3864	99.9	(2,2,2)
43.62	2.0751	34.1	(2,2,0)
43.88	2.0633	66.7	(2,0,2)
63.59	1.4631	11.2	(4,2,2)
63.59	1.4631	33.6	(2,4,2)
63.77	1.4595	11.1	(2,-2,0)
63.82	1.4584	11.1	(2,2,4)
76.15	1.2501	6.6	(4,2,0)
76.15	1.2501	6.6	(2,4,0)
76.16	1.2499	6.6	(4,4,2)
76.16	1.2499	6.6	(2,2,-2)
76.51	1.2451	19.4	(4,0,2)
76.51	1.2451	6.5	(2,-2,2)
76.55	1.2446	19.4	(4,2,4)
76.55	1.2446	6.5	(2,0,4)
80.45	1.1938	11.6	(4,0,0)
80.50	1.1932	5.8	(4,4,4)
80.50	1.1932	5.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.60562

eV/atom

Energy/atom

-53.68540

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.6854

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

0.9967

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

Os · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

7.9071

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.153%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2858

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcykn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250481

Reference Citation

The crystal structure and related material properties of Pa2B(IrOs2)2 were obtained from the Materials Project database (MP-ID: mp-3250481, 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_Pa2B(IrOs2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85258225
_cell_length_b   5.85258184
_cell_length_c   5.83352466
_cell_angle_alpha   60.10765033
_cell_angle_beta   60.10765265
_cell_angle_gamma   59.83630169
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2B(IrOs2)2
_chemical_formula_sum   'Pa2 B1 Ir2 Os4'
_cell_volume   141.34287062
_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
  Pa  Pa0  1  0.74997661  0.74997661  0.75109995  1.0
  Pa  Pa1  1  0.25002339  0.25002339  0.25105317  1.0
  B  B2  1  1.00000000  1.00000000  0.00152037  1.0
  Ir  Ir3  1  0.74219532  0.25780468  0.74232859  1.0
  Ir  Ir4  1  0.25780468  0.74219532  0.74232859  1.0
  Os  Os5  1  0.74457938  0.74457938  0.25503810  1.0
  Os  Os6  1  0.25656496  0.74343504  0.25621718  1.0
  Os  Os7  1  0.74343504  0.25656496  0.25621718  1.0
  Os  Os8  1  0.25542062  0.25542062  0.74419686  1.0

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