Yb3Y5(B6Os)4

High-Entropy Materials HEA

MP-ID: mp-3292285 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb3Y5(B6Os)4

MP-ID

mp-3292285

Elements

Sites

Density

8.5718

g/cm³

Volume

384.35

Å³

Cell a

3.6415

Cell b

9.1490

Cell c

11.5365

α Angle

89.90

β Angle

90.00

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
7.66	11.5365	3.4	(0,0,1)
9.67	9.1490	2.1	(0,1,0)
12.34	7.1743	7.0	(0,1,1)
12.36	7.1626	13.0	(0,1,-1)
15.36	5.7683	7.4	(0,0,2)
18.17	4.8831	1.7	(0,1,2)
18.19	4.8758	1.4	(0,1,-2)
19.40	4.5745	3.2	(0,2,0)
20.88	4.2548	3.5	(0,2,1)
20.90	4.2500	5.8	(0,2,-1)
24.44	3.6415	100.0	(1,0,0)
24.82	3.5871	1.4	(0,2,2)
25.10	3.5472	3.8	(0,1,3)
27.47	3.2471	2.2	(1,1,1)
27.48	3.2461	4.3	(1,1,-1)
29.00	3.0792	2.5	(1,0,2)
30.30	2.9496	19.3	(0,3,1)
30.33	2.9472	19.0	(0,3,-1)
30.34	2.9460	14.8	(0,2,3)
30.39	2.9412	15.4	(0,2,-3)
31.01	2.8841	15.6	(0,0,4)
31.40	2.8490	2.2	(1,2,0)
32.36	2.7666	1.6	(1,2,1)
32.38	2.7653	2.9	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.71015

eV/atom

Energy/atom

-17.36041

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3604

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

3.1681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

1.0054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3734

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.729

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfigj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292285

Reference Citation

The crystal structure and related material properties of Yb3Y5(B6Os)4 were obtained from the Materials Project database (MP-ID: mp-3292285, 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_Yb3Y5(B6Os)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64148154
_cell_length_b   9.14901962
_cell_length_c   11.53654397
_cell_angle_alpha   89.90426067
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Y5(B6Os)4
_chemical_formula_sum   'Yb3 Y5 B24 Os4'
_cell_volume   384.35080178
_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  0.00000000  0.32518182  0.41454680  1.0
  Yb  Yb1  1  0.00000000  0.67481807  0.58487888  1.0
  Yb  Yb2  1  0.00000000  0.82355952  0.08626349  1.0
  Y  Y3  1  0.00000000  0.17581610  0.91514029  1.0
  Y  Y4  1  0.00000000  0.94093451  0.36783585  1.0
  Y  Y5  1  0.00000000  0.05798106  0.63022623  1.0
  Y  Y6  1  0.00000000  0.44307580  0.13207242  1.0
  Y  Y7  1  0.00000000  0.55887836  0.86886463  1.0
  B  B8  1  0.50000000  0.55330216  0.43332286  1.0
  B  B9  1  0.50000000  0.44642605  0.56735381  1.0
  B  B10  1  0.50000000  0.05306859  0.06726535  1.0
  B  B11  1  0.50000000  0.94583331  0.93331157  1.0
  B  B12  1  0.50000000  0.74683211  0.41755370  1.0
  B  B13  1  0.50000000  0.25309122  0.58216784  1.0
  B  B14  1  0.50000000  0.24771871  0.08250153  1.0
  B  B15  1  0.50000000  0.75298716  0.91793758  1.0
  B  B16  1  0.50000000  0.78974975  0.26450246  1.0
  B  B17  1  0.50000000  0.20988618  0.73520872  1.0
  B  B18  1  0.50000000  0.29015488  0.23530705  1.0
  B  B19  1  0.50000000  0.71083661  0.76460806  1.0
  B  B20  1  0.50000000  0.63141454  0.18654574  1.0
  B  B21  1  0.50000000  0.36909575  0.81409842  1.0
  B  B22  1  0.50000000  0.13122577  0.31316075  1.0
  B  B23  1  0.50000000  0.86893324  0.68574956  1.0
  B  B24  1  0.50000000  0.98300272  0.21046633  1.0
  B  B25  1  0.50000000  0.01644662  0.78858751  1.0
  B  B26  1  0.50000000  0.48354208  0.28972382  1.0
  B  B27  1  0.50000000  0.51651212  0.71091401  1.0
  B  B28  1  0.50000000  0.60045314  0.02800942  1.0
  B  B29  1  0.50000000  0.39941465  0.97216414  1.0
  B  B30  1  0.50000000  0.09829511  0.47203378  1.0
  B  B31  1  0.50000000  0.90147232  0.52694085  1.0
  Os  Os32  1  0.00000000  0.63775350  0.32116752  1.0
  Os  Os33  1  0.00000000  0.36104284  0.68008576  1.0
  Os  Os34  1  0.00000000  0.13761682  0.17829336  1.0
  Os  Os35  1  0.00000000  0.86364684  0.82119092  1.0

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