Yb2Sc2Os5Ru3

高熵材料 HEA

MP-ID: mp-3295686 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Yb2Sc2Os5Ru3

MP-ID

mp-3295686

Elements

Sites

Density

13.8699

g/cm³

Volume

202.37

Å³

Cell a

5.1706

Cell b

5.1706

Cell c

8.8051

α Angle

90.17

β Angle

89.83

γ Angle

120.72

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
10.05	8.8050	50.0	(0,0,0,1)
19.76	4.4940	12.2	(1,-1,0,0)
19.97	4.4451	9.5	(1,0,-1,0)
20.17	4.4025	66.7	(0,0,0,2)
22.18	4.0083	4.2	(1,-1,0,1)
22.24	3.9973	30.0	(1,-1,0,-1)
22.39	3.9708	23.9	(1,0,-1,1)
28.33	3.1503	11.9	(1,-1,0,2)
28.51	3.1306	2.7	(1,0,-1,2)
28.56	3.1254	11.0	(1,0,-1,-2)
30.46	2.9350	5.3	(0,0,0,3)
34.70	2.5851	16.4	(2,-1,-1,0)
35.09	2.5572	2.1	(1,1,-2,0)
36.19	2.4824	6.8	(2,-1,-1,1)
36.25	2.4784	8.7	(2,-1,-1,-1)
36.51	2.4612	34.8	(1,-1,0,3)
36.59	2.4557	8.0	(1,1,-2,1)
36.63	2.4535	28.5	(1,-1,0,-3)
36.66	2.4512	35.3	(1,0,-1,3)
36.72	2.4474	49.0	(1,0,-1,-3)
40.13	2.2470	12.4	(2,-2,0,0)
40.41	2.2321	26.4	(1,-2,1,2)
40.41	2.2321	26.4	(2,-1,-1,2)
40.52	2.2263	26.3	(1,-2,1,-2)

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Energy Properties

Formation Energy/atom

-0.43954

eV/atom

Energy/atom

-36.86083

eV/atom

Energy above Hull

0.0083

eV/atom

Uncorrected Energy

-36.8608

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.7029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0209

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3086

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8797

J/mol·K

Ω Parameter

1.3886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4634

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.700

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9440

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295686

Reference Citation

The crystal structure and related material properties of Yb2Sc2Os5Ru3 were obtained from the Materials Project database (MP-ID: mp-3295686, 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_Yb2Sc2Os5Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17061638
_cell_length_b   5.17061675
_cell_length_c   8.80507296
_cell_angle_alpha   90.16970266
_cell_angle_beta   89.83029990
_cell_angle_gamma   120.71906741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Sc2Os5Ru3
_chemical_formula_sum   'Yb2 Sc2 Os5 Ru3'
_cell_volume   202.37324681
_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
  Yb  Yb0  1  0.33553926  0.66446074  0.43869804  1.0
  Yb  Yb1  1  0.66908480  0.33091520  0.56023332  1.0
  Sc  Sc2  1  0.66545399  0.33454601  0.92845648  1.0
  Sc  Sc3  1  0.33259596  0.66740404  0.07158530  1.0
  Os  Os4  1  0.16870276  0.34550420  0.75715308  1.0
  Os  Os5  1  0.16589457  0.83410543  0.75269905  1.0
  Os  Os6  1  0.33601248  0.17434120  0.24595021  1.0
  Os  Os7  1  0.82565880  0.66398752  0.24595021  1.0
  Os  Os8  1  0.65449580  0.83129724  0.75715308  1.0
  Ru  Ru9  1  0.01112928  0.98887072  0.00116842  1.0
  Ru  Ru10  1  0.82323653  0.17676347  0.24187102  1.0
  Ru  Ru11  1  0.01219278  0.98780722  0.49908379  1.0

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