Y4HoIrOs

高熵材料 HEA

MP-ID: mp-3295694 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y4HoIrOs

MP-ID

mp-3295694

Elements

Sites

Density

8.2218

g/cm³

Volume

364.75

Å³

Cell a

6.4580

Cell b

7.2931

Cell c

8.4449

α Angle

96.49

β Angle

112.48

γ Angle

90.00

Space Group

Point Group

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
11.43	7.7445	47.9	(0,0,1)
14.86	5.9607	41.0	(1,0,-1)
18.83	4.7115	10.7	(1,-1,0)
19.74	4.4985	100.0	(1,-1,-1)
22.04	4.0327	1.4	(1,0,-2)
22.97	3.8722	13.4	(0,0,2)
24.22	3.6754	62.6	(1,-1,1)
25.87	3.4444	5.3	(0,2,-1)
26.31	3.3878	1.1	(1,-1,-2)
27.63	3.2290	3.6	(2,0,-1)
28.24	3.1603	23.4	(1,-2,0)
28.47	3.1349	1.1	(0,2,1)
29.47	3.0309	13.4	(1,-2,-1)
29.98	2.9803	3.0	(2,0,-2)
30.31	2.9489	36.7	(2,1,-1)
31.60	2.8314	13.9	(1,-2,1)
31.71	2.8220	34.4	(0,2,-2)
31.93	2.8027	48.4	(2,-1,0)
32.04	2.7931	45.0	(1,0,-3)
33.04	2.7113	26.8	(2,-1,-2)
33.08	2.7081	24.9	(1,1,-3)
34.75	2.5815	15.2	(0,0,3)
34.86	2.5740	46.8	(1,-2,-2)
35.71	2.5143	60.0	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.51617

eV/atom

Energy/atom

-31.87051

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8705

eV/atom

Volume/atom

26.05

Å³

c/a Ratio

1.3077

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Y · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.6380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4418

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.164

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295694

Reference Citation

The crystal structure and related material properties of Y4HoIrOs were obtained from the Materials Project database (MP-ID: mp-3295694, 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_Y4HoIrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45800389
_cell_length_b   7.29306033
_cell_length_c   8.44485245
_cell_angle_alpha   96.49315179
_cell_angle_beta   112.48015258
_cell_angle_gamma   90.00000684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4HoIrOs
_chemical_formula_sum   'Y8 Ho2 Ir2 Os2'
_cell_volume   364.75461196
_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
  Y  Y0  1  0.97025510  0.91447062  0.18065666  1.0
  Y  Y1  1  0.78959945  0.58552938  0.81934334  1.0
  Y  Y2  1  0.02545773  0.08400185  0.81569572  1.0
  Y  Y3  1  0.20976201  0.41599815  0.18430428  1.0
  Y  Y4  1  0.65154275  0.81840739  0.43866258  1.0
  Y  Y5  1  0.21288017  0.68159261  0.56133742  1.0
  Y  Y6  1  0.35222734  0.17890290  0.56331434  1.0
  Y  Y7  1  0.78891300  0.32109710  0.43668566  1.0
  Ho  Ho8  1  0.42549664  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57482942  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.17606545  0.42502680  0.78253376  1.0
  Ir  Ir11  1  0.39353068  0.07497320  0.21746624  1.0
  Os  Os12  1  0.82211775  0.57304049  0.21479424  1.0
  Os  Os13  1  0.60732450  0.92695951  0.78520576  1.0

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