Yb5Lu(Si3Os)8

高熵材料 HEA

MP-ID: mp-3293644 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Yb5Lu(Si3Os)8

MP-ID

mp-3293644

Elements

Sites

Density

8.8112

g/cm³

Volume

609.86

Å³

Cell a

10.0923

Cell b

10.0923

Cell c

8.1242

α Angle

89.99

β Angle

89.99

γ Angle

132.52

Space Group

C2/m

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
9.57	9.2384	2.5	(1,-1,0)
16.15	5.4867	12.3	(1,0,1)
16.16	5.4855	12.3	(1,0,-1)
19.21	4.6192	100.0	(2,-2,0)
21.15	4.2014	54.9	(2,-1,1)
21.15	4.2008	55.0	(2,-1,-1)
21.88	4.0627	11.7	(1,1,0)
21.88	4.0621	12.0	(0,0,2)
23.93	3.7190	18.9	(2,0,0)
23.93	3.7185	19.3	(1,-1,2)
24.50	3.6341	9.3	(1,1,1)
24.50	3.6334	10.0	(1,1,-1)
24.97	3.5654	18.7	(1,0,2)
24.98	3.5648	17.6	(1,0,-2)
26.35	3.3818	14.6	(2,0,1)
26.36	3.3813	15.1	(2,0,-1)
28.52	3.1296	11.7	(2,-1,2)
28.52	3.1292	10.7	(2,-1,-2)
28.72	3.1081	5.6	(3,-2,1)
28.73	3.1079	5.7	(3,-2,-1)
29.00	3.0795	38.1	(3,-3,0)
29.28	3.0507	28.6	(3,-1,0)
29.28	3.0504	28.2	(2,-2,2)
31.13	2.8729	52.1	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.58736

eV/atom

Energy/atom

-23.09207

eV/atom

Energy above Hull

0.0063

eV/atom

Uncorrected Energy

-23.0921

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

0.8050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Si · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.632

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9808

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1548

J/mol·K

Ω Parameter

9.9446

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3319

smaller = more stable mixing

VEC

6.105

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.604

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7075

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293644

Reference Citation

The crystal structure and related material properties of Yb5Lu(Si3Os)8 were obtained from the Materials Project database (MP-ID: mp-3293644, 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_Yb5Lu(Si3Os)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09229205
_cell_length_b   10.09229194
_cell_length_c   8.12423004
_cell_angle_alpha   89.99458035
_cell_angle_beta   89.99457893
_cell_angle_gamma   132.52349611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Lu(Si3Os)8
_chemical_formula_sum   'Yb5 Lu1 Si24 Os8'
_cell_volume   609.85899777
_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  0.50040153  0.00030263  0.74974485  1.0
  Yb  Yb1  1  0.99969737  0.49959847  0.25025515  1.0
  Yb  Yb2  1  0.49959847  0.99969737  0.25025515  1.0
  Yb  Yb3  1  0.00030263  0.50040153  0.74974485  1.0
  Yb  Yb4  1  0.50000000  0.50000000  0.50000000  1.0
  Lu  Lu5  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.79418888  0.20581112  0.50000000  1.0
  Si  Si7  1  0.70631138  0.29368862  1.00000000  1.0
  Si  Si8  1  0.20581112  0.79418888  0.50000000  1.0
  Si  Si9  1  0.29368862  0.70631138  0.00000000  1.0
  Si  Si10  1  0.66466647  0.66466647  0.16765183  1.0
  Si  Si11  1  0.16715820  0.16715820  0.33487382  1.0
  Si  Si12  1  0.83284180  0.83284180  0.66512618  1.0
  Si  Si13  1  0.33533353  0.33533353  0.83234817  1.0
  Si  Si14  1  0.84573759  0.61003591  0.99248151  1.0
  Si  Si15  1  0.11248993  0.34740397  0.50813827  1.0
  Si  Si16  1  0.65259603  0.88751007  0.49186173  1.0
  Si  Si17  1  0.38996409  0.15426241  0.00751849  1.0
  Si  Si18  1  0.15426241  0.38996409  0.00751849  1.0
  Si  Si19  1  0.88751007  0.65259603  0.49186173  1.0
  Si  Si20  1  0.12619264  0.89077871  0.72816718  1.0
  Si  Si21  1  0.39067030  0.62573841  0.77041352  1.0
  Si  Si22  1  0.37426159  0.60932970  0.22958648  1.0
  Si  Si23  1  0.10922129  0.87380736  0.27183282  1.0
  Si  Si24  1  0.87380736  0.10922129  0.27183282  1.0
  Si  Si25  1  0.60932970  0.37426159  0.22958648  1.0
  Si  Si26  1  0.62573841  0.39067030  0.77041352  1.0
  Si  Si27  1  0.89077871  0.12619264  0.72816718  1.0
  Si  Si28  1  0.61003591  0.84573759  0.99248151  1.0
  Si  Si29  1  0.34740397  0.11248993  0.50813827  1.0
  Os  Os30  1  0.62968708  0.62968708  0.87489705  1.0
  Os  Os31  1  0.12570241  0.12570241  0.62909460  1.0
  Os  Os32  1  0.37031292  0.37031292  0.12510295  1.0
  Os  Os33  1  0.87429759  0.87429759  0.37090540  1.0
  Os  Os34  1  0.16822420  0.83177580  0.00000000  1.0
  Os  Os35  1  0.33031203  0.66968797  0.50000000  1.0
  Os  Os36  1  0.83177580  0.16822420  1.00000000  1.0
  Os  Os37  1  0.66968797  0.33031203  0.50000000  1.0

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