Pr10(IrRh)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293311 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Pr10(IrRh)3

MP-ID

mp-3293311

Elements

Sites

Density

8.9992

g/cm³

Volume

846.75

Å³

Cell a

11.3055

Cell b

11.3022

Cell c

6.6268

α Angle

90.00

β Angle

90.16

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
7.82	11.3054	8.3	(1,0,0)
7.82	11.3022	2.7	(0,1,0)
11.07	7.9930	3.3	(1,1,0)
15.50	5.7166	2.7	(0,1,1)
15.68	5.6527	1.7	(2,0,0)
17.37	5.1064	2.3	(1,1,-1)
17.40	5.0966	2.4	(1,1,1)
17.54	5.0557	1.1	(2,1,0)
20.66	4.2999	1.9	(0,2,1)
22.09	4.0243	24.3	(2,1,-1)
22.10	4.0214	23.5	(1,2,-1)
22.13	4.0167	23.8	(1,2,1)
22.14	4.0147	22.6	(2,1,1)
22.24	3.9965	9.5	(2,2,0)
24.91	3.5742	1.4	(1,3,0)
26.91	3.3134	2.3	(0,0,2)
28.04	3.1820	16.1	(1,0,-2)
28.06	3.1796	23.9	(0,1,2)
28.08	3.1773	8.4	(1,0,2)
28.33	3.1498	41.4	(3,1,-1)
28.36	3.1469	49.5	(1,3,-1)
28.38	3.1446	49.5	(1,3,1)
28.40	3.1429	58.3	(3,1,1)
31.25	2.8620	13.4	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.63933

eV/atom

Energy/atom

-33.35972

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.3597

eV/atom

Volume/atom

26.46

Å³

c/a Ratio

0.5862

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9215

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6613

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.565%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5379

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8388

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293311

Reference Citation

The crystal structure and related material properties of Pr10(IrRh)3 were obtained from the Materials Project database (MP-ID: mp-3293311, 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_Pr10(IrRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.30547107
_cell_length_b   11.30221777
_cell_length_c   6.62681003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.15778531
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10(IrRh)3
_chemical_formula_sum   'Pr20 Ir6 Rh6'
_cell_volume   846.75000512
_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  0.29081733  0.09144435  0.39048545  1.0
  Pr  Pr1  1  0.29081733  0.90855565  0.89048545  1.0
  Pr  Pr2  1  0.70651020  0.09374906  0.89007032  1.0
  Pr  Pr3  1  0.70651020  0.90625094  0.39007032  1.0
  Pr  Pr4  1  0.58949826  0.79106786  0.89075816  1.0
  Pr  Pr5  1  0.58949826  0.20893214  0.39075816  1.0
  Pr  Pr6  1  0.40712873  0.79238325  0.38962109  1.0
  Pr  Pr7  1  0.40712873  0.20761675  0.88962109  1.0
  Pr  Pr8  1  0.20908057  0.40758561  0.60963351  1.0
  Pr  Pr9  1  0.20908057  0.59241439  0.10963351  1.0
  Pr  Pr10  1  0.79208033  0.41011127  0.11002484  1.0
  Pr  Pr11  1  0.79208033  0.58988873  0.61002484  1.0
  Pr  Pr12  1  0.90910914  0.70858825  0.10928277  1.0
  Pr  Pr13  1  0.90910914  0.29141175  0.60928277  1.0
  Pr  Pr14  1  0.09422361  0.70724481  0.61013539  1.0
  Pr  Pr15  1  0.09422361  0.29275519  0.11013539  1.0
  Pr  Pr16  1  0.99921434  0.99881517  0.49999931  1.0
  Pr  Pr17  1  0.99921434  0.00118483  0.99999931  1.0
  Pr  Pr18  1  0.50016497  0.49917410  0.00010554  1.0
  Pr  Pr19  1  0.50016497  0.50082590  0.50010554  1.0
  Ir  Ir20  1  0.15316740  0.15446466  0.74975963  1.0
  Ir  Ir21  1  0.15316740  0.84553534  0.24975963  1.0
  Ir  Ir22  1  0.65577352  0.34620124  0.74955347  1.0
  Ir  Ir23  1  0.65577352  0.65379876  0.24955347  1.0
  Ir  Ir24  1  0.34676883  0.34477443  0.25050026  1.0
  Ir  Ir25  1  0.34676883  0.65522557  0.75050026  1.0
  Rh  Rh26  1  0.84504719  0.15330030  0.25003564  1.0
  Rh  Rh27  1  0.84504719  0.84669970  0.75003564  1.0
  Rh  Rh28  1  0.50158213  0.99996628  0.12378233  1.0
  Rh  Rh29  1  0.50158213  0.00003372  0.62378233  1.0
  Rh  Rh30  1  0.99983146  0.50102882  0.87625527  1.0
  Rh  Rh31  1  0.99983146  0.49897118  0.37625527  1.0

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