Yb3SmOsRu7

High-Entropy Materials HEA

MP-ID: mp-3294863 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Yb3SmOsRu7

MP-ID

mp-3294863

Elements

Sites

Density

12.5224

g/cm³

Volume

207.82

Å³

Cell a

5.1856

Cell b

5.2997

Cell c

8.7975

α Angle

90.00

β Angle

90.02

γ Angle

120.73

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	8.7975	13.9	(0,0,1)
19.49	4.5555	2.4	(1,-1,0)
19.92	4.4574	5.7	(1,0,0)
20.19	4.3987	1.1	(0,0,2)
21.97	4.0449	2.5	(1,-1,1)
22.36	3.9769	2.6	(1,0,-1)
22.36	3.9754	4.4	(1,0,1)
28.20	3.1647	6.5	(1,-1,-2)
28.21	3.1640	6.9	(1,-1,2)
28.50	3.1316	1.4	(1,0,-2)
28.52	3.1302	1.4	(1,0,2)
33.83	2.6498	49.3	(1,-2,0)
34.61	2.5920	61.6	(2,-1,0)
35.38	2.5372	1.6	(1,-2,1)
36.12	2.4866	1.6	(2,-1,-1)
36.43	2.4660	100.0	(1,-1,-3)
36.44	2.4655	87.7	(1,-1,3)
36.67	2.4504	27.7	(1,0,-3)
36.69	2.4493	32.2	(1,0,3)
39.57	2.2778	26.2	(2,-2,0)
39.71	2.2698	67.0	(1,-2,2)
40.38	2.2335	92.7	(2,-1,-2)
40.40	2.2327	91.9	(2,-1,2)
40.47	2.2287	13.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.38152

eV/atom

Energy/atom

-31.23803

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-31.2380

eV/atom

Volume/atom

17.32

Å³

c/a Ratio

1.6965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0751

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9387

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.865%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5106

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7755

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294863

Reference Citation

The crystal structure and related material properties of Yb3SmOsRu7 were obtained from the Materials Project database (MP-ID: mp-3294863, 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_Yb3SmOsRu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18555804
_cell_length_b   5.29968049
_cell_length_c   8.79744719
_cell_angle_alpha   89.99999939
_cell_angle_beta   90.02322640
_cell_angle_gamma   120.73072346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3SmOsRu7
_chemical_formula_sum   'Yb3 Sm1 Os1 Ru7'
_cell_volume   207.81997641
_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  0.65879853  0.32939926  0.57083361  1.0
  Yb  Yb1  1  0.65409230  0.32704615  0.93469734  1.0
  Yb  Yb2  1  0.32520711  0.66260355  0.06204531  1.0
  Sm  Sm3  1  0.32831406  0.66415653  0.43250210  1.0
  Os  Os4  1  0.68914063  0.84457031  0.75298356  1.0
  Ru  Ru5  1  0.98045399  0.99022749  0.49932800  1.0
  Ru  Ru6  1  0.97368315  0.98684158  0.00240817  1.0
  Ru  Ru7  1  0.83444995  0.16862847  0.24680787  1.0
  Ru  Ru8  1  0.83444995  0.66582047  0.24680787  1.0
  Ru  Ru9  1  0.36182056  0.18090978  0.24848521  1.0
  Ru  Ru10  1  0.17979440  0.82336041  0.75155099  1.0
  Ru  Ru11  1  0.17979440  0.35643599  0.75155099  1.0

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