Yb2Y2HoIr2

高熵材料 HEA

MP-ID: mp-3293833 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Yb2Y2HoIr2

MP-ID

mp-3293833

Elements

Sites

Density

9.8272

g/cm³

Volume

362.70

Å³

Cell a

6.4978

Cell b

7.2242

Cell c

8.4463

α Angle

97.07

β Angle

112.62

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
11.45	7.7268	76.2	(0,0,1)
14.79	5.9898	3.7	(1,0,-1)
19.81	4.4815	88.7	(1,-1,-1)
22.02	4.0366	1.1	(1,0,-2)
23.02	3.8634	31.6	(0,0,2)
24.15	3.6849	25.4	(1,1,-2)
24.87	3.5798	4.6	(0,2,0)
26.46	3.3688	2.1	(1,-1,-2)
28.38	3.1453	15.9	(1,2,-1)
28.85	3.0945	1.7	(0,2,1)
29.73	3.0052	33.0	(1,-2,-1)
30.21	2.9585	45.6	(2,1,-1)
31.63	2.8292	15.9	(1,2,-2)
31.63	2.8292	15.9	(1,-2,1)
31.73	2.8201	66.8	(0,2,-2)
31.79	2.8152	100.0	(2,1,-2)
32.07	2.7911	67.7	(1,0,-3)
33.01	2.7134	15.8	(1,1,-3)
33.01	2.7134	51.1	(2,-1,-2)
34.83	2.5756	25.0	(0,0,3)
35.20	2.5493	71.0	(1,-2,-2)
35.91	2.5005	76.5	(1,-1,-3)
36.12	2.4865	55.3	(2,0,-3)
36.42	2.4669	36.2	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.74365

eV/atom

Energy/atom

-36.64165

eV/atom

Energy above Hull

0.0071

eV/atom

Uncorrected Energy

-36.6417

eV/atom

Volume/atom

25.91

Å³

c/a Ratio

1.2999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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 · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.1232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4663

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293833

Reference Citation

The crystal structure and related material properties of Yb2Y2HoIr2 were obtained from the Materials Project database (MP-ID: mp-3293833, 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_Yb2Y2HoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49775016
_cell_length_b   7.22418322
_cell_length_c   8.44632929
_cell_angle_alpha   97.07305276
_cell_angle_beta   112.62197578
_cell_angle_gamma   90.00000024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Y2HoIr2
_chemical_formula_sum   'Yb4 Y4 Ho2 Ir4'
_cell_volume   362.70376093
_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  0.97736979  0.91552971  0.17964782  1.0
  Yb  Yb1  1  0.79772197  0.58447029  0.82035218  1.0
  Yb  Yb2  1  0.02263021  0.08447029  0.82035218  1.0
  Yb  Yb3  1  0.20227803  0.41552971  0.17964782  1.0
  Y  Y4  1  0.65053314  0.81958759  0.43774854  1.0
  Y  Y5  1  0.21278360  0.68041241  0.56225146  1.0
  Y  Y6  1  0.34946686  0.18041241  0.56225146  1.0
  Y  Y7  1  0.78721640  0.31958759  0.43774854  1.0
  Ho  Ho8  1  0.43243966  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.56756034  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.81812112  0.57238851  0.22358861  1.0
  Ir  Ir11  1  0.59453251  0.92761149  0.77641139  1.0
  Ir  Ir12  1  0.18187888  0.42761149  0.77641139  1.0
  Ir  Ir13  1  0.40546749  0.07238851  0.22358861  1.0

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