Pr8HoPaIr4

高熵材料 HEA

MP-ID: mp-3293859 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr8HoPaIr4

MP-ID

mp-3293859

Elements

Sites

Density

9.4251

g/cm³

Volume

403.83

Å³

Cell a

6.6973

Cell b

7.1757

Cell c

9.1133

α Angle

96.98

β Angle

111.56

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
10.53	8.4031	78.3	(0,0,1)
12.44	7.1141	3.7	(0,1,0)
14.24	6.2215	72.9	(1,0,0)
15.23	5.8175	1.8	(0,1,-1)
18.49	4.7997	5.2	(1,-1,0)
19.40	4.5749	63.9	(1,1,0)
21.15	4.2015	5.6	(0,0,2)
23.08	3.8530	21.8	(1,-1,1)
25.27	3.5251	2.6	(1,1,1)
25.89	3.4411	2.2	(0,2,-1)
26.62	3.3486	2.6	(2,0,-1)
28.29	3.1544	39.0	(1,-2,0)
28.50	3.1320	7.8	(0,2,1)
28.70	3.1107	6.0	(2,0,0)
29.48	3.0298	54.6	(2,1,-1)
29.52	3.0256	20.1	(1,-2,-1)
29.74	3.0041	100.0	(1,0,2)
30.74	2.9087	36.7	(0,2,-2)
30.81	2.9022	85.3	(2,-1,0)
30.93	2.8912	65.7	(1,-1,2)
30.99	2.8858	47.6	(1,-2,1)
31.95	2.8010	39.2	(0,0,3)
31.95	2.8009	95.7	(2,1,0)
33.71	2.6584	42.3	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.59589

eV/atom

Energy/atom

-40.19634

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.1963

eV/atom

Volume/atom

28.84

Å³

c/a Ratio

1.3608

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

Pr · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4717

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293859

Reference Citation

The crystal structure and related material properties of Pr8HoPaIr4 were obtained from the Materials Project database (MP-ID: mp-3293859, 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_Pr8HoPaIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69725683
_cell_length_b   7.17567250
_cell_length_c   9.11328001
_cell_angle_alpha   96.98120761
_cell_angle_beta   111.55812238
_cell_angle_gamma   90.00000110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8HoPaIr4
_chemical_formula_sum   'Pr8 Ho1 Pa1 Ir4'
_cell_volume   403.82921107
_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  0.97785748  0.92942948  0.18491294  1.0
  Pr  Pr1  1  0.79294554  0.57057052  0.81508706  1.0
  Pr  Pr2  1  0.02198892  0.07926090  0.81577439  1.0
  Pr  Pr3  1  0.20621453  0.42073910  0.18422561  1.0
  Pr  Pr4  1  0.64730304  0.81922980  0.43171875  1.0
  Pr  Pr5  1  0.21558430  0.68077020  0.56828125  1.0
  Pr  Pr6  1  0.35403828  0.18393155  0.57554696  1.0
  Pr  Pr7  1  0.77849032  0.31606845  0.42445304  1.0
  Ho  Ho8  1  0.56578220  0.25000000  0.00000000  1.0
  Pa  Pa9  1  0.44196905  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.78635830  0.57777102  0.19557526  1.0
  Ir  Ir11  1  0.59078404  0.92222898  0.80442474  1.0
  Ir  Ir12  1  0.21597930  0.44647554  0.81127560  1.0
  Ir  Ir13  1  0.40470270  0.05352446  0.18872440  1.0

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