DyHo9Ir3Os

高熵材料 HEA

MP-ID: mp-3295802 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

DyHo9Ir3Os

MP-ID

mp-3295802

Elements

Sites

Density

11.2469

g/cm³

Volume

356.38

Å³

Cell a

6.4670

Cell b

7.1711

Cell c

8.3723

α Angle

96.37

β Angle

112.41

γ Angle

89.94

Space Group

Point Group

Crystal System

Triclinic

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
11.52	7.6846	13.9	(0,0,1)
14.83	5.9727	6.5	(1,0,0)
14.89	5.9488	6.2	(1,0,-1)
18.96	4.6802	1.3	(1,-1,0)
18.98	4.6766	1.0	(1,1,-1)
19.83	4.4780	74.7	(1,1,0)
19.90	4.4610	72.2	(1,-1,-1)
23.15	3.8423	16.3	(0,0,2)
24.36	3.6533	14.1	(1,-1,1)
24.45	3.6407	13.2	(1,1,-2)
26.30	3.3883	3.4	(0,2,-1)
28.60	3.1213	39.2	(1,2,-1)
28.61	3.1200	38.1	(1,-2,0)
28.87	3.0921	14.9	(0,2,1)
29.79	2.9993	9.8	(1,2,0)
29.86	2.9921	9.7	(1,-2,-1)
29.92	2.9863	8.6	(2,0,0)
30.04	2.9744	9.5	(2,0,-2)
30.34	2.9460	63.4	(2,1,-1)
30.38	2.9421	63.2	(2,-1,-1)
31.97	2.7991	46.8	(1,-2,1)
31.98	2.7990	45.5	(2,-1,0)
32.02	2.7952	42.9	(1,2,-2)
32.05	2.7925	44.0	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.66975

eV/atom

Energy/atom

-39.09669

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.0967

eV/atom

Volume/atom

25.46

Å³

c/a Ratio

1.2946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2784

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4387

smaller = more stable mixing

VEC

10.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295802

Reference Citation

The crystal structure and related material properties of DyHo9Ir3Os were obtained from the Materials Project database (MP-ID: mp-3295802, 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_DyHo9Ir3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46696614
_cell_length_b   7.17108179
_cell_length_c   8.37231093
_cell_angle_alpha   96.37181728
_cell_angle_beta   112.40755704
_cell_angle_gamma   89.93520419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHo9Ir3Os
_chemical_formula_sum   'Dy1 Ho9 Ir3 Os1'
_cell_volume   356.37554641
_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
  Dy  Dy0  1  0.97185066  0.91626145  0.18497981  1.0
  Ho  Ho1  1  0.79037896  0.58387366  0.82154076  1.0
  Ho  Ho2  1  0.02680777  0.08416024  0.81657051  1.0
  Ho  Ho3  1  0.21150082  0.41644165  0.18381743  1.0
  Ho  Ho4  1  0.65614187  0.81739564  0.43933270  1.0
  Ho  Ho5  1  0.21264696  0.67994480  0.55832586  1.0
  Ho  Ho6  1  0.34654597  0.18141241  0.56038257  1.0
  Ho  Ho7  1  0.78532185  0.32068104  0.43899283  1.0
  Ho  Ho8  1  0.42803637  0.74986980  0.99990990  1.0
  Ho  Ho9  1  0.57256901  0.25088335  0.00057948  1.0
  Ir  Ir10  1  0.60714688  0.92794990  0.77910971  1.0
  Ir  Ir11  1  0.17183157  0.42685205  0.78214126  1.0
  Ir  Ir12  1  0.39183190  0.07255941  0.21944819  1.0
  Os  Os13  1  0.82738840  0.57171259  0.21486798  1.0

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