Pr2(In3Rh)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295591 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Pr2(In3Rh)3

MP-ID

mp-3295591

Elements

Sites

Density

8.8989

g/cm³

Volume

606.04

Å³

Cell a

8.1973

Cell b

8.1973

Cell c

10.3847

α Angle

90.00

β Angle

90.00

γ Angle

119.72

Space Group

Cmcm

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
17.08	5.1924	3.2	(0,0,0,2)
25.02	3.5597	1.5	(2,0,-2,0)
25.12	3.5444	3.4	(2,-2,0,0)
26.47	3.3673	8.1	(2,0,-2,1)
30.45	2.9360	3.7	(2,0,-2,2)
30.54	2.9274	8.8	(2,-2,0,2)
33.25	2.6942	6.4	(2,1,-3,0)
33.42	2.6810	9.1	(3,-2,-1,0)
33.83	2.6493	48.4	(1,1,-2,3)
33.90	2.6446	100.0	(2,-1,-1,3)
34.39	2.6078	8.2	(2,1,-3,1)
34.49	2.6003	17.6	(3,-1,-2,1)
34.55	2.5962	21.2	(0,0,0,4)
36.20	2.4817	6.2	(2,0,-2,3)
37.61	2.3914	12.3	(2,1,-3,2)
37.76	2.3822	14.2	(3,-2,-1,2)
37.91	2.3731	81.1	(3,0,-3,0)
38.08	2.3630	39.5	(3,-3,0,0)
41.11	2.1959	7.3	(1,1,-2,4)
41.16	2.1932	14.3	(2,-1,-1,4)
41.85	2.1584	17.1	(3,0,-3,2)
42.01	2.1507	8.7	(3,-3,0,2)
42.52	2.1261	3.6	(2,1,-3,3)
42.61	2.1220	10.4	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.59273

eV/atom

Energy/atom

-24.48015

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4802

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

1.2668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0174

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.9888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3372

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295591

Reference Citation

The crystal structure and related material properties of Pr2(In3Rh)3 were obtained from the Materials Project database (MP-ID: mp-3295591, 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_Pr2(In3Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19729955
_cell_length_b   8.19729975
_cell_length_c   10.38469263
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.71586909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2(In3Rh)3
_chemical_formula_sum   'Pr4 In18 Rh6'
_cell_volume   606.04129584
_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  0.99760476  0.66934199  0.25000000  1.0
  Pr  Pr1  1  0.00239524  0.33065801  0.75000000  1.0
  Pr  Pr2  1  0.66934199  0.99760476  0.25000000  1.0
  Pr  Pr3  1  0.33065801  0.00239524  0.75000000  1.0
  In  In4  1  0.11566440  0.11566440  0.25000000  1.0
  In  In5  1  0.88433560  0.88433560  0.75000000  1.0
  In  In6  1  0.99652340  0.33450738  0.07495036  1.0
  In  In7  1  0.00347660  0.66549262  0.92504964  1.0
  In  In8  1  0.00347660  0.66549262  0.57495036  1.0
  In  In9  1  0.33450738  0.99652340  0.42504964  1.0
  In  In10  1  0.99652340  0.33450738  0.42504964  1.0
  In  In11  1  0.66549262  0.00347660  0.57495036  1.0
  In  In12  1  0.66549262  0.00347660  0.92504964  1.0
  In  In13  1  0.33450738  0.99652340  0.07495036  1.0
  In  In14  1  0.32982608  0.32982608  0.55993792  1.0
  In  In15  1  0.67017392  0.67017392  0.44006208  1.0
  In  In16  1  0.67017392  0.67017392  0.05993792  1.0
  In  In17  1  0.32982608  0.32982608  0.94006208  1.0
  In  In18  1  0.33814793  0.55700328  0.25000000  1.0
  In  In19  1  0.66185207  0.44299672  0.75000000  1.0
  In  In20  1  0.55700328  0.33814793  0.25000000  1.0
  In  In21  1  0.44299672  0.66185207  0.75000000  1.0
  Rh  Rh22  1  0.66971956  0.33028044  0.00000000  1.0
  Rh  Rh23  1  0.33028044  0.66971956  0.00000000  1.0
  Rh  Rh24  1  0.33028044  0.66971956  0.50000000  1.0
  Rh  Rh25  1  0.66971956  0.33028044  0.50000000  1.0
  Rh  Rh26  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.50000000  1.0

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