Yb4HfIr2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295856 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Yb4HfIr2

MP-ID

mp-3295856

Elements

Sites

Density

12.0069

g/cm³

Volume

347.15

Å³

Cell a

6.4627

Cell b

6.9546

Cell c

8.4437

α Angle

97.44

β Angle

112.50

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
11.46	7.7238	41.3	(0,0,1)
14.86	5.9620	24.4	(1,0,0)
20.22	4.3912	60.4	(1,1,0)
22.07	4.0272	1.3	(1,0,1)
23.03	3.8619	2.3	(0,0,2)
24.35	3.6554	2.3	(1,-1,1)
26.83	3.3227	5.4	(0,2,-1)
26.84	3.3213	1.9	(1,1,1)
29.24	3.0539	38.8	(1,-2,0)
29.86	2.9925	18.0	(0,2,1)
29.98	2.9810	1.8	(2,0,0)
29.98	2.9810	1.8	(2,0,-2)
30.56	2.9253	63.2	(2,1,-1)
30.68	2.9140	17.6	(1,2,0)
32.07	2.7913	51.6	(2,-1,0)
32.11	2.7874	84.1	(1,0,2)
32.30	2.7714	45.8	(1,-2,1)
32.32	2.7701	38.7	(0,2,-2)
33.11	2.7055	20.1	(1,-1,2)
33.11	2.7055	20.1	(1,1,-3)
33.39	2.6832	100.0	(2,1,0)
34.85	2.5746	38.7	(0,0,3)
36.13	2.4858	27.0	(1,2,1)
36.13	2.4858	27.0	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.77110

eV/atom

Energy/atom

-43.05504

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.0550

eV/atom

Volume/atom

24.80

Å³

c/a Ratio

1.3065

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

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

Yb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.5680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4836

smaller = more stable mixing

VEC

11.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnns

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295856

Reference Citation

The crystal structure and related material properties of Yb4HfIr2 were obtained from the Materials Project database (MP-ID: mp-3295856, 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_Yb4HfIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46269927
_cell_length_b   6.95462673
_cell_length_c   8.44365895
_cell_angle_alpha   97.44214575
_cell_angle_beta   112.50073400
_cell_angle_gamma   90.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4HfIr2
_chemical_formula_sum   'Yb8 Hf2 Ir4'
_cell_volume   347.15296885
_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
  Yb  Yb0  1  0.96872484  0.92691722  0.17006081  1.0
  Yb  Yb1  1  0.79866303  0.57308278  0.82993919  1.0
  Yb  Yb2  1  0.03127516  0.07308278  0.82993919  1.0
  Yb  Yb3  1  0.20133697  0.42691722  0.17006081  1.0
  Yb  Yb4  1  0.63312318  0.81058990  0.42952520  1.0
  Yb  Yb5  1  0.20359798  0.68941010  0.57047480  1.0
  Yb  Yb6  1  0.36687682  0.18941010  0.57047480  1.0
  Yb  Yb7  1  0.79640202  0.31058990  0.42952520  1.0
  Hf  Hf8  1  0.44865730  0.75000000  1.00000000  1.0
  Hf  Hf9  1  0.55134270  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.79399469  0.56402914  0.19491086  1.0
  Ir  Ir11  1  0.59908483  0.93597086  0.80508914  1.0
  Ir  Ir12  1  0.20600631  0.43597086  0.80508914  1.0
  Ir  Ir13  1  0.40091517  0.06402914  0.19491086  1.0

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