PrSi2Ir2Rh

高熵材料 HEA

MP-ID: mp-3250881 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

PrSi2Ir2Rh

MP-ID

mp-3250881

Elements

Sites

Density

11.5080

g/cm³

Volume

197.52

Å³

Cell a

6.6839

Cell b

6.6839

Cell c

6.6839

α Angle

130.16

β Angle

115.03

γ Angle

86.10

Space Group

Imma

Point Group

mmm

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
18.16	4.8844	40.5	(1,1,-1)
20.04	4.4315	16.0	(1,-1,0)
24.80	3.5895	49.0	(1,-1,1)
27.17	3.2820	1.6	(1,1,0)
27.17	3.2820	1.6	(0,2,-1)
30.92	2.8925	54.6	(2,0,0)
30.92	2.8925	54.6	(0,2,-2)
30.93	2.8915	84.5	(2,-1,0)
31.74	2.8191	6.4	(1,2,-1)
31.77	2.8164	3.4	(1,-1,-1)
35.45	2.5322	5.5	(2,-1,-1)
36.80	2.4422	100.0	(2,2,-2)
36.84	2.4399	95.7	(0,2,0)
36.84	2.4399	95.7	(2,0,-2)
40.70	2.2171	74.0	(3,0,-1)
40.72	2.2158	74.5	(2,-2,0)
40.98	2.2025	16.1	(2,-2,1)
42.25	2.1389	8.3	(2,2,-1)
44.89	2.0192	35.8	(3,1,-1)
44.92	2.0179	76.8	(3,-1,-1)
45.16	2.0078	18.3	(3,-1,0)
45.16	2.0078	18.3	(1,-3,2)
49.39	1.8451	6.2	(1,3,-1)
50.88	1.7948	36.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.06314

eV/atom

Energy/atom

-30.36422

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3642

eV/atom

Volume/atom

16.46

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

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.9368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3894

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.755

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250881

Reference Citation

The crystal structure and related material properties of PrSi2Ir2Rh were obtained from the Materials Project database (MP-ID: mp-3250881, 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_PrSi2Ir2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68387186
_cell_length_b   6.68387116
_cell_length_c   6.68387108
_cell_angle_alpha   130.15753059
_cell_angle_beta   115.03464671
_cell_angle_gamma   86.09756877
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSi2Ir2Rh
_chemical_formula_sum   'Pr2 Si4 Ir4 Rh2'
_cell_volume   197.51612124
_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  0.25000000  0.97062666  0.72062666  1.0
  Pr  Pr1  1  0.75000000  0.02937334  0.27937334  1.0
  Si  Si2  1  0.07870296  0.27908785  0.20038489  1.0
  Si  Si3  1  0.92129704  0.72091215  0.79961511  1.0
  Si  Si4  1  0.42129704  0.62168192  0.20038489  1.0
  Si  Si5  1  0.57870296  0.37831808  0.79961511  1.0
  Ir  Ir6  1  0.28069436  0.00000000  0.28069436  1.0
  Ir  Ir7  1  0.71930564  1.00000000  0.71930564  1.0
  Ir  Ir8  1  0.21930564  0.50000000  0.71930564  1.0
  Ir  Ir9  1  0.78069436  0.50000000  0.28069436  1.0
  Rh  Rh10  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh11  1  0.00000000  0.50000000  0.00000000  1.0

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