CeB2OsRu

High-Entropy Materials HEA

MP-ID: mp-3249442 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

CeB2OsRu

MP-ID

mp-3249442

Elements

Sites

Density

10.2116

g/cm³

Volume

147.34

Å³

Cell a

6.7033

Cell b

5.9828

Cell c

5.5590

α Angle

70.90

β Angle

57.50

γ Angle

51.60

Space Group

F222

Point Group

222

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
18.93	4.6882	3.4	(0,0,1)
18.93	4.6882	10.1	(1,1,1)
19.84	4.4745	6.8	(1,0,1)
26.76	3.3317	6.4	(0,1,-1)
27.03	3.2987	3.3	(0,1,1)
31.73	2.8197	100.0	(1,1,-1)
32.54	2.7520	3.6	(1,0,-1)
32.54	2.7520	3.6	(1,2,1)
33.76	2.6551	49.1	(1,1,2)
33.76	2.6551	49.1	(1,-1,0)
34.19	2.6226	2.1	(2,0,1)
35.99	2.4956	3.3	(2,2,0)
40.31	2.2373	31.6	(2,0,2)
42.97	2.1050	12.1	(0,1,-2)
42.97	2.1050	36.2	(3,2,2)
43.33	2.0883	1.2	(0,1,2)
48.73	1.8688	11.5	(2,2,-1)
50.17	1.8185	1.9	(1,1,-2)
50.17	1.8185	5.7	(3,1,0)
50.80	1.7973	6.7	(1,0,-2)
50.80	1.7973	20.2	(2,0,-1)
52.73	1.7360	1.3	(1,0,3)
52.73	1.7360	1.3	(3,0,1)
55.13	1.6659	2.6	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.58106

eV/atom

Energy/atom

-25.36968

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3697

eV/atom

Volume/atom

14.73

Å³

c/a Ratio

0.8293

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.0623

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4064

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.353

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249442

Reference Citation

The crystal structure and related material properties of CeB2OsRu were obtained from the Materials Project database (MP-ID: mp-3249442, 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_CeB2OsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70326029
_cell_length_b   5.98276254
_cell_length_c   5.55899902
_cell_angle_alpha   70.90284692
_cell_angle_beta   57.50048201
_cell_angle_gamma   51.59667222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeB2OsRu
_chemical_formula_sum   'Ce2 B4 Os2 Ru2'
_cell_volume   147.33997596
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.25000000  0.25000000  0.25000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.56726996  0.93273004  0.56726996  1.0
  B  B3  1  0.93273004  0.56726996  0.93273004  1.0
  B  B4  1  0.31400927  0.68599073  0.31400927  1.0
  B  B5  1  0.68599073  0.31400927  0.68599073  1.0
  Os  Os6  1  0.61148045  0.61148045  0.88851955  1.0
  Os  Os7  1  0.88851955  0.88851955  0.61148045  1.0
  Ru  Ru8  1  0.36207217  0.36207217  0.63792783  1.0
  Ru  Ru9  1  0.63792783  0.63792783  0.36207217  1.0

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