Yb(B6C)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292799 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Yb(B6C)2

MP-ID

mp-3292799

Elements

Sites

Density

4.8581

g/cm³

Volume

223.40

Å³

Cell a

5.5813

Cell b

6.9853

Cell c

6.9853

α Angle

91.32

β Angle

113.55

γ Angle

113.55

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
14.17	6.2506	100.0	(0,1,0)
17.75	4.9957	42.4	(0,1,-1)
19.38	4.5797	29.1	(1,0,0)
26.40	3.3758	48.5	(1,1,-1)
28.56	3.1253	1.0	(0,2,0)
28.85	3.0945	60.4	(1,1,0)
29.03	3.0754	26.0	(0,2,-1)
32.07	2.7907	17.6	(2,-1,-1)
34.77	2.5801	3.7	(0,2,1)
35.22	2.5482	22.6	(2,0,-1)
35.95	2.4979	6.4	(0,2,-2)
36.89	2.4363	16.6	(2,-2,0)
36.89	2.4363	16.6	(2,0,-2)
37.33	2.4091	8.3	(1,1,1)
37.33	2.4091	8.3	(1,-2,-2)
38.68	2.3277	29.7	(1,2,-1)
38.68	2.3277	9.9	(1,0,-3)
39.35	2.2898	1.6	(2,0,0)
41.16	2.1929	3.4	(1,-2,2)
41.16	2.1929	10.3	(1,1,-3)
41.62	2.1700	27.5	(1,2,0)
41.62	2.1700	9.2	(1,-1,-3)
42.66	2.1196	1.2	(0,3,-1)
43.43	2.0836	4.6	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.25914

eV/atom

Energy/atom

-9.89782

eV/atom

Energy above Hull

0.0139

eV/atom

Uncorrected Energy

-9.8978

eV/atom

Volume/atom

7.45

Å³

c/a Ratio

1.2516

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.933

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

0.8429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3059

smaller = more stable mixing

VEC

3.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.245

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.646

Family

Interstitial Alloy

Matrix Element

B · 0.800

Related Tasks

Related computation task IDs (1)

aaahfjad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292799

Reference Citation

The crystal structure and related material properties of Yb(B6C)2 were obtained from the Materials Project database (MP-ID: mp-3292799, 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_Yb(B6C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58129662
_cell_length_b   6.98524921
_cell_length_c   6.98524848
_cell_angle_alpha   91.31664260
_cell_angle_beta   113.54728677
_cell_angle_gamma   113.54729816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(B6C)2
_chemical_formula_sum   'Yb2 B24 C4'
_cell_volume   223.39990084
_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
  Yb  Yb0  1  0.35855358  0.60855358  0.10855358  1.0
  Yb  Yb1  1  0.64144742  0.39144742  0.89144742  1.0
  B  B2  1  0.32268298  0.21835293  0.10131787  1.0
  B  B3  1  0.99698582  0.21835293  0.10131787  1.0
  B  B4  1  0.31349987  0.96714832  0.13739058  1.0
  B  B5  1  0.79103803  0.96714832  0.13739058  1.0
  B  B6  1  0.97354974  0.80683098  0.14026949  1.0
  B  B7  1  0.17793818  0.08212576  0.27374861  1.0
  B  B8  1  0.00301318  0.39868213  0.28164707  1.0
  B  B9  1  0.67731702  0.39868213  0.28164707  1.0
  B  B10  1  0.97354974  0.64026949  0.30683098  1.0
  B  B11  1  0.82206082  0.22625139  0.41787324  1.0
  B  B12  1  0.31349987  0.63739058  0.46714832  1.0
  B  B13  1  0.79103803  0.63739058  0.46714832  1.0
  B  B14  1  0.20896197  0.36260942  0.53285068  1.0
  B  B15  1  0.68649913  0.36260942  0.53285068  1.0
  B  B16  1  0.17793918  0.77374861  0.58212676  1.0
  B  B17  1  0.02645126  0.35973151  0.69317002  1.0
  B  B18  1  0.32268298  0.60131787  0.71835193  1.0
  B  B19  1  0.99698582  0.60131787  0.71835193  1.0
  B  B20  1  0.82206182  0.91787324  0.72625139  1.0
  B  B21  1  0.02645126  0.19317002  0.85973151  1.0
  B  B22  1  0.20896197  0.03285068  0.86260942  1.0
  B  B23  1  0.68649913  0.03285068  0.86260942  1.0
  B  B24  1  0.00301518  0.78164807  0.89868313  1.0
  B  B25  1  0.67731802  0.78164807  0.89868313  1.0
  C  C26  1  0.63410122  0.97202364  0.29618080  1.0
  C  C27  1  0.63410122  0.79618080  0.47202364  1.0
  C  C28  1  0.36589778  0.20381920  0.52797636  1.0
  C  C29  1  0.36589778  0.02797636  0.70381920  1.0

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