YbPrZnIr2

高熵材料 HEA

MP-ID: mp-3250941 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

YbPrZnIr2

MP-ID

mp-3250941

Elements

Sites

Density

12.3374

g/cm³

Volume

102.80

Å³

Cell a

5.5628

Cell b

5.5628

Cell c

5.5628

α Angle

135.98

β Angle

117.57

γ Angle

79.51

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.56	4.7809	9.7	(1,0,0)
20.77	4.2765	21.6	(1,1,-1)
23.74	3.7477	42.6	(1,0,-1)
26.38	3.3785	24.3	(0,0,1)
33.81	2.6510	83.9	(2,0,-1)
33.81	2.6510	28.0	(0,2,-1)
35.11	2.5557	21.6	(2,1,-1)
37.63	2.3904	84.7	(2,0,0)
38.24	2.3534	79.0	(2,1,-2)
39.43	2.2850	100.0	(1,0,1)
39.43	2.2850	33.3	(1,-2,1)
42.27	2.1383	33.3	(2,2,-2)
43.41	2.0846	54.0	(1,-1,-1)
47.59	1.9109	1.8	(1,0,-2)
48.55	1.8752	2.8	(2,-1,1)
48.59	1.8738	4.8	(2,0,-2)
50.03	1.8231	4.8	(3,0,-1)
50.03	1.8231	4.8	(1,2,-3)
52.42	1.7454	17.4	(1,-1,2)
53.34	1.7174	1.5	(3,1,-1)
53.34	1.7174	1.5	(1,3,-3)
56.08	1.6400	7.8	(3,2,-2)
56.99	1.6160	3.7	(2,0,1)
56.99	1.6160	1.2	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.79370

eV/atom

Energy/atom

-36.70622

eV/atom

Energy above Hull

0.0327

eV/atom

Uncorrected Energy

-36.7062

eV/atom

Volume/atom

20.56

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

Ir · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

5.4999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.440%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4853

smaller = more stable mixing

VEC

9.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.414

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250941

Reference Citation

The crystal structure and related material properties of YbPrZnIr2 were obtained from the Materials Project database (MP-ID: mp-3250941, 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_YbPrZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56283451
_cell_length_b   5.56283361
_cell_length_c   5.56283418
_cell_angle_alpha   135.98376594
_cell_angle_beta   117.57173611
_cell_angle_gamma   79.51361890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPrZnIr2
_chemical_formula_sum   'Yb1 Pr1 Zn1 Ir2'
_cell_volume   102.80146036
_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
  Yb  Yb0  1  0.70560405  0.20560405  0.50000000  1.0
  Pr  Pr1  1  0.29743380  0.79743380  0.49999900  1.0
  Zn  Zn2  1  0.99389044  0.99389044  0.00000000  1.0
  Ir  Ir3  1  0.72839857  0.50153586  0.22686271  1.0
  Ir  Ir4  1  0.27467415  0.50153486  0.77313729  1.0

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