Tb3Yb5(HfIr3)2

高熵材料 HEA

MP-ID: mp-3295153 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Tb3Yb5(HfIr3)2

MP-ID

mp-3295153

Elements

Sites

Density

13.2805

g/cm³

Volume

713.27

Å³

Cell a

6.1919

Cell b

10.7266

Cell c

10.7390

α Angle

90.00

β Angle

90.03

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.24	10.7266	1.3	(0,1,0)
16.51	5.3695	25.0	(0,0,2)
16.53	5.3633	24.8	(0,2,0)
23.44	3.7954	11.7	(1,1,-2)
23.44	3.7946	5.2	(0,2,2)
23.45	3.7934	12.5	(1,1,2)
23.45	3.7932	14.3	(1,2,-1)
23.46	3.7922	12.8	(1,2,1)
28.84	3.0960	19.6	(2,0,0)
30.01	2.9780	35.1	(1,1,-3)
30.02	2.9766	26.3	(1,1,3)
30.03	2.9754	29.8	(1,3,-1)
30.03	2.9753	7.2	(2,0,-1)
30.04	2.9749	32.1	(1,3,1)
30.04	2.9746	12.0	(2,1,0)
30.04	2.9744	6.8	(2,0,1)
33.39	2.6838	56.1	(1,2,-3)
33.40	2.6828	68.6	(1,2,3)
33.40	2.6828	16.9	(2,0,-2)
33.40	2.6827	66.1	(1,3,-2)
33.41	2.6820	72.3	(1,3,2)
33.42	2.6814	14.7	(2,0,2)
33.42	2.6813	29.4	(2,2,0)
34.46	2.6026	42.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.95793

eV/atom

Energy/atom

-43.50700

eV/atom

Energy above Hull

0.0043

eV/atom

Uncorrected Energy

-43.5070

eV/atom

Volume/atom

22.29

Å³

c/a Ratio

1.7344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3051

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8506

J/mol·K

Ω Parameter

2.0979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5171

smaller = more stable mixing

VEC

9.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9414

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295153

Reference Citation

The crystal structure and related material properties of Tb3Yb5(HfIr3)2 were obtained from the Materials Project database (MP-ID: mp-3295153, 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_Tb3Yb5(HfIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19194053
_cell_length_b   10.72659681
_cell_length_c   10.73903207
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.03399136
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Yb5(HfIr3)2
_chemical_formula_sum   'Tb6 Yb10 Hf4 Ir12'
_cell_volume   713.26973430
_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
  Tb  Tb0  1  0.35590328  0.83312376  0.53557396  1.0
  Tb  Tb1  1  0.85590328  0.66687624  0.53557396  1.0
  Tb  Tb2  1  0.85416698  0.83805832  0.95908051  1.0
  Tb  Tb3  1  0.35416698  0.66194168  0.95908051  1.0
  Tb  Tb4  1  0.85717758  0.53506894  0.83351238  1.0
  Tb  Tb5  1  0.35717758  0.96493106  0.83351238  1.0
  Yb  Yb6  1  0.35278843  0.53350621  0.66382345  1.0
  Yb  Yb7  1  0.85278843  0.96649379  0.66382345  1.0
  Yb  Yb8  1  0.64099900  0.16892069  0.45934271  1.0
  Yb  Yb9  1  0.14099900  0.33107931  0.45934271  1.0
  Yb  Yb10  1  0.13742313  0.16983742  0.04635072  1.0
  Yb  Yb11  1  0.63742313  0.33016258  0.04635072  1.0
  Yb  Yb12  1  0.13663935  0.45518620  0.17047143  1.0
  Yb  Yb13  1  0.63663935  0.04481480  0.17047143  1.0
  Yb  Yb14  1  0.63920626  0.45614998  0.33124527  1.0
  Yb  Yb15  1  0.13920626  0.04385102  0.33124527  1.0
  Hf  Hf16  1  0.50737924  0.74893635  0.24653657  1.0
  Hf  Hf17  1  0.00737924  0.75106365  0.24653657  1.0
  Hf  Hf18  1  0.01005196  0.24705690  0.75217686  1.0
  Hf  Hf19  1  0.51005196  0.25294310  0.75217686  1.0
  Ir  Ir20  1  0.25468311  0.88571078  0.10166324  1.0
  Ir  Ir21  1  0.75468311  0.61428922  0.10166324  1.0
  Ir  Ir22  1  0.75104972  0.88427596  0.39084379  1.0
  Ir  Ir23  1  0.25104972  0.61572404  0.39084379  1.0
  Ir  Ir24  1  0.74991641  0.10878366  0.89132206  1.0
  Ir  Ir25  1  0.24991641  0.39121634  0.89132206  1.0
  Ir  Ir26  1  0.26316455  0.10721721  0.61571943  1.0
  Ir  Ir27  1  0.76316455  0.39278279  0.61571943  1.0
  Ir  Ir28  1  0.10099731  0.74975881  0.74873298  1.0
  Ir  Ir29  1  0.60099731  0.75024119  0.74873298  1.0
  Ir  Ir30  1  0.88845369  0.24994616  0.25360665  1.0
  Ir  Ir31  1  0.38845369  0.25005384  0.25360665  1.0

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