Pr8YThIr4

高熵材料 HEA

MP-ID: mp-3295388 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr8YThIr4

MP-ID

mp-3295388

Elements

Sites

Density

8.9880

g/cm³

Volume

409.60

Å³

Cell a

6.7346

Cell b

7.2609

Cell c

9.0867

α Angle

96.52

β Angle

111.75

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
10.56	8.3765	33.2	(0,0,1)
12.28	7.2065	8.2	(0,1,0)
14.17	6.2486	36.4	(1,0,-1)
15.21	5.8262	5.5	(0,1,-1)
17.18	5.1602	2.9	(0,1,1)
18.36	4.8313	4.6	(1,1,-1)
18.36	4.8313	4.6	(1,-1,0)
19.22	4.6180	99.7	(1,-1,-1)
20.66	4.2987	1.3	(1,0,-2)
21.21	4.1882	16.6	(0,0,2)
23.07	3.8547	30.1	(1,1,-2)
23.22	3.8301	2.4	(0,1,-2)
25.10	3.5479	2.1	(1,-1,-2)
25.10	3.5479	2.1	(1,1,1)
25.69	3.4673	4.4	(0,2,-1)
25.88	3.4430	1.6	(0,1,2)
26.47	3.3673	1.6	(2,0,-1)
28.02	3.1849	35.8	(1,2,-1)
28.13	3.1723	8.1	(0,2,1)
28.57	3.1243	9.8	(2,0,-2)
29.17	3.0617	17.7	(1,2,0)
29.28	3.0507	58.4	(2,1,-1)
29.78	2.9998	51.8	(1,0,-3)
29.78	2.9998	51.8	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.59768

eV/atom

Energy/atom

-39.05896

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.0590

eV/atom

Volume/atom

29.26

Å³

c/a Ratio

1.3493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

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 · 0.571

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

3.3067

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4739

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295388

Reference Citation

The crystal structure and related material properties of Pr8YThIr4 were obtained from the Materials Project database (MP-ID: mp-3295388, 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_Pr8YThIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73459951
_cell_length_b   7.26090696
_cell_length_c   9.08665750
_cell_angle_alpha   96.51546284
_cell_angle_beta   111.75117408
_cell_angle_gamma   89.99999484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8YThIr4
_chemical_formula_sum   'Pr8 Y1 Th1 Ir4'
_cell_volume   409.60428266
_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  0.98069130  0.92468087  0.18486631  1.0
  Pr  Pr1  1  0.79582399  0.57531913  0.81513369  1.0
  Pr  Pr2  1  0.01602994  0.08289962  0.81466217  1.0
  Pr  Pr3  1  0.20136877  0.41710038  0.18533783  1.0
  Pr  Pr4  1  0.65304071  0.81698218  0.43425973  1.0
  Pr  Pr5  1  0.21877997  0.68301782  0.56574027  1.0
  Pr  Pr6  1  0.35442495  0.18320747  0.57229289  1.0
  Pr  Pr7  1  0.78213306  0.31679253  0.42770711  1.0
  Y  Y8  1  0.56224299  0.25000000  1.00000000  1.0
  Th  Th9  1  0.43486436  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.80021465  0.57442630  0.20449675  1.0
  Ir  Ir11  1  0.59571690  0.92557370  0.79550325  1.0
  Ir  Ir12  1  0.19872356  0.43430001  0.79277970  1.0
  Ir  Ir13  1  0.40594586  0.06569999  0.20722030  1.0

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