TbYbZnIr2

高熵材料 HEA

MP-ID: mp-3251160 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbYbZnIr2

MP-ID

mp-3251160

Elements

Sites

Density

13.2303

g/cm³

Volume

98.12

Å³

Cell a

5.4496

Cell b

5.4496

Cell c

5.4512

α Angle

135.55

β Angle

116.58

γ Angle

80.70

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
18.81	4.7166	11.5	(0,1,-1)
21.40	4.1531	20.5	(1,1,-1)
24.10	3.6933	23.1	(1,0,-1)
24.10	3.6933	23.1	(0,1,0)
26.62	3.3481	16.0	(0,0,1)
26.64	3.3457	15.8	(1,-1,0)
34.41	2.6065	33.9	(1,1,-2)
34.41	2.6065	33.9	(1,1,0)
34.42	2.6054	34.0	(2,0,-1)
34.42	2.6054	34.0	(0,2,-1)
36.03	2.4930	25.4	(1,2,-2)
38.16	2.3583	100.0	(0,2,-2)
39.19	2.2986	45.0	(2,1,-2)
39.19	2.2986	45.0	(1,2,-1)
39.81	2.2645	38.5	(0,1,-2)
39.81	2.2645	38.5	(1,0,1)
39.83	2.2630	76.8	(2,-1,0)
43.59	2.0766	36.9	(2,2,-2)
43.92	2.0617	64.0	(1,-1,-1)
48.18	1.8887	1.1	(2,-1,-1)
48.93	1.8614	1.6	(1,-2,2)
48.93	1.8614	1.6	(2,-1,1)
49.35	1.8467	2.3	(2,0,-2)
49.35	1.8467	2.3	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.91332

eV/atom

Energy/atom

-37.19035

eV/atom

Energy above Hull

0.0078

eV/atom

Uncorrected Energy

-37.1904

eV/atom

Volume/atom

19.62

Å³

c/a Ratio

1.0003

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

5.7731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.861%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4919

smaller = more stable mixing

VEC

10.600

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)

aaahczkq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251160

Reference Citation

The crystal structure and related material properties of TbYbZnIr2 were obtained from the Materials Project database (MP-ID: mp-3251160, 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_TbYbZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44960031
_cell_length_b   5.44959987
_cell_length_c   5.45122848
_cell_angle_alpha   135.54818467
_cell_angle_beta   116.57563183
_cell_angle_gamma   80.70224273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYbZnIr2
_chemical_formula_sum   'Tb1 Yb1 Zn1 Ir2'
_cell_volume   98.12482392
_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
  Tb  Tb0  1  0.29772801  0.79772801  0.50000000  1.0
  Yb  Yb1  1  0.70632092  0.20632092  0.50000000  1.0
  Zn  Zn2  1  0.99598557  0.99598557  1.00000000  1.0
  Ir  Ir3  1  0.27421155  0.49972520  0.77397324  1.0
  Ir  Ir4  1  0.72575196  0.50023930  0.22602676  1.0

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