PrPa(Be2Ir3)2

高熵材料 HEA

MP-ID: mp-3250242 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

PrPa(Be2Ir3)2

MP-ID

mp-3250242

Elements

Sites

Density

14.7634

g/cm³

Volume

175.61

Å³

Cell a

6.4318

Cell b

6.4318

Cell c

6.4318

α Angle

130.26

β Angle

115.17

γ Angle

85.89

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 24)

2θ	d (Å)	I	hkl
15.93	5.5631	6.6	(0,1,-1)
18.92	4.6906	1.0	(0,1,0)
20.87	4.2560	3.0	(0,0,1)
20.87	4.2560	3.0	(1,-1,0)
25.84	3.4476	35.1	(1,-1,1)
32.18	2.7816	39.9	(0,2,-2)
32.22	2.7779	60.0	(0,1,-2)
32.22	2.7779	20.0	(2,-1,0)
32.99	2.7148	1.8	(1,2,-1)
32.99	2.7148	1.8	(2,1,-2)
33.12	2.7048	4.6	(1,-1,-1)
36.95	2.4325	3.6	(1,0,-2)
38.23	2.3541	52.5	(2,2,-2)
38.38	2.3453	100.0	(0,2,0)
42.38	2.1329	25.9	(1,2,-3)
42.38	2.1329	25.9	(2,1,0)
42.48	2.1280	10.4	(0,0,2)
42.48	2.1280	10.4	(2,-2,0)
42.75	2.1154	2.2	(1,-1,2)
43.96	2.0600	1.4	(1,3,-2)
46.22	1.9641	2.0	(2,1,-3)
46.73	1.9441	7.0	(1,3,-3)
46.73	1.9441	7.0	(3,1,-1)
46.85	1.9391	31.9	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.75108

eV/atom

Energy/atom

-37.23174

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2317

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

1.0000

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.6886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3751

smaller = more stable mixing

VEC

5.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.167

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcybi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250242

Reference Citation

The crystal structure and related material properties of PrPa(Be2Ir3)2 were obtained from the Materials Project database (MP-ID: mp-3250242, 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_PrPa(Be2Ir3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43176618
_cell_length_b   6.43176692
_cell_length_c   6.43176703
_cell_angle_alpha   130.26372414
_cell_angle_beta   115.17362029
_cell_angle_gamma   85.89011948
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrPa(Be2Ir3)2
_chemical_formula_sum   'Pr1 Pa1 Be4 Ir6'
_cell_volume   175.60891771
_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  0.75000000  0.01879921  0.26879921  1.0
  Pa  Pa1  1  0.25000000  0.96022332  0.71022332  1.0
  Be  Be2  1  0.07498998  0.29020353  0.21521455  1.0
  Be  Be3  1  0.91008922  0.69137417  0.78128395  1.0
  Be  Be4  1  0.42501002  0.64022457  0.21521455  1.0
  Be  Be5  1  0.58991078  0.37119472  0.78128395  1.0
  Ir  Ir6  1  0.48460256  0.47775571  0.46235827  1.0
  Ir  Ir7  1  0.01539744  0.47775571  0.99315215  1.0
  Ir  Ir8  1  0.25493093  0.00351040  0.28765506  1.0
  Ir  Ir9  1  0.71585534  0.00351040  0.74857947  1.0
  Ir  Ir10  1  0.24506907  0.53272413  0.74857947  1.0
  Ir  Ir11  1  0.78414466  0.53272413  0.28765506  1.0

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