YB4Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980205 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

YB4Os

MP-ID

mp-980205

Elements

Sites

Density

8.7247

g/cm³

Volume

245.43

Å³

Cell a

3.5675

Cell b

5.9632

Cell c

11.5365

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
15.36	5.7683	11.3	(0,0,2)
16.74	5.2974	35.5	(0,1,1)
21.43	4.1460	27.5	(0,1,2)
24.96	3.5675	100.0	(1,0,0)
27.60	3.2318	2.7	(0,1,3)
29.44	3.0341	3.7	(1,0,2)
29.97	2.9816	1.7	(0,2,0)
30.20	2.9591	14.2	(1,1,1)
30.98	2.8868	54.4	(0,2,1)
31.01	2.8841	38.0	(0,0,4)
33.13	2.7042	14.8	(1,1,2)
34.55	2.5964	26.9	(0,1,4)
37.55	2.3952	4.3	(1,1,3)
38.19	2.3563	45.6	(0,2,3)
39.38	2.2878	1.8	(1,2,0)
40.18	2.2441	66.8	(1,2,1)
40.21	2.2429	45.0	(1,0,4)
41.99	2.1518	11.2	(0,1,5)
43.09	2.0993	35.5	(1,1,4)
46.17	1.9662	61.6	(1,2,3)
46.35	1.9589	5.6	(0,3,1)
47.27	1.9228	2.5	(0,0,6)
49.47	1.8426	15.6	(1,1,5)
49.98	1.8248	2.1	(0,2,5)

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Energy Properties

Formation Energy/atom

-0.56249

eV/atom

Energy/atom

-7.97149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7478

eV/atom

Volume/atom

10.23

Å³

c/a Ratio

3.2338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.551%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3229

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.965

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadniyw aaadreed aaaeskca aaaficlu aaafzxtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980205

Reference Citation

The crystal structure and related material properties of YB4Os were obtained from the Materials Project database (MP-ID: mp-980205, 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_YB4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56753801
_cell_length_b   5.96322443
_cell_length_c   11.53651825
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YB4Os
_chemical_formula_sum   'Y4 B16 Os4'
_cell_volume   245.42823323
_cell_formula_units_Z   4
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
  Y  Y0  1  -0.00000000  0.62820251  0.65003233  1.0
  Y  Y1  1  -0.00000000  0.37179749  0.34996767  1.0
  Y  Y2  1  -0.00000000  0.12820251  0.84996767  1.0
  Y  Y3  1  -0.00000000  0.87179749  0.15003233  1.0
  B  B4  1  0.50000000  0.97495496  0.69107687  1.0
  B  B5  1  0.50000000  0.02504504  0.30892313  1.0
  B  B6  1  0.50000000  0.47495496  0.80892313  1.0
  B  B7  1  0.50000000  0.52504504  0.19107687  1.0
  B  B8  1  0.50000000  0.78862320  0.81446860  1.0
  B  B9  1  0.50000000  0.21137680  0.18553140  1.0
  B  B10  1  0.50000000  0.28862320  0.68553140  1.0
  B  B11  1  0.50000000  0.71137680  0.31446860  1.0
  B  B12  1  0.50000000  0.86305458  0.96995710  1.0
  B  B13  1  0.50000000  0.13694542  0.03004290  1.0
  B  B14  1  0.50000000  0.36305458  0.53004290  1.0
  B  B15  1  0.50000000  0.63694542  0.46995710  1.0
  B  B16  1  0.50000000  0.88781205  0.54661272  1.0
  B  B17  1  0.50000000  0.11218795  0.45338728  1.0
  B  B18  1  0.50000000  0.38781205  0.95338728  1.0
  B  B19  1  0.50000000  0.61218795  0.04661272  1.0
  Os  Os20  1  0.00000000  0.64092166  0.90642533  1.0
  Os  Os21  1  0.00000000  0.35907834  0.09357467  1.0
  Os  Os22  1  -0.00000000  0.14092166  0.59357467  1.0
  Os  Os23  1  -0.00000000  0.85907834  0.40642533  1.0

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