CeB2C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8667 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CeB2C

MP-ID

mp-8667

Elements

Sites

Density

6.0864

g/cm³

Volume

142.21

Å³

Cell a

5.3551

Cell b

5.3551

Cell c

5.3551

α Angle

76.26

β Angle

76.26

γ Angle

76.26

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.37	5.1051	1.8	(1,0,0)
22.14	4.0158	3.4	(1,0,1)
22.14	4.0158	1.7	(1,1,0)
23.69	3.7551	43.4	(1,1,1)
26.97	3.3064	50.0	(1,-1,0)
26.97	3.3064	100.0	(1,0,-1)
35.52	2.5273	9.0	(2,1,1)
36.20	2.4815	57.6	(2,0,1)
36.20	2.4815	57.6	(1,0,2)
36.20	2.4815	57.6	(2,1,0)
43.15	2.0966	2.6	(2,1,2)
43.15	2.0966	1.3	(2,2,1)
45.16	2.0079	3.8	(2,0,2)
45.16	2.0079	1.9	(2,2,0)
47.64	1.9090	13.7	(2,-1,-1)
47.64	1.9090	13.7	(1,-2,1)
47.64	1.9090	13.7	(1,1,-2)
48.49	1.8775	11.5	(2,2,2)
51.62	1.7707	1.9	(3,1,1)
53.38	1.7162	1.4	(3,1,0)
53.38	1.7162	1.4	(1,3,0)
53.88	1.7017	14.5	(1,-2,-2)
53.88	1.7017	14.5	(2,-1,2)
53.88	1.7017	7.2	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.60060

eV/atom

Energy/atom

-14.47074

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4707

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0012

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3889

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.221%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5159

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.291

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

B · 0.500

Related Tasks

Related computation task IDs (5)

aaadnamv aaadstzv aaaekpif aaaeubmt aaafxdcx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8667

Reference Citation

The crystal structure and related material properties of CeB2C were obtained from the Materials Project database (MP-ID: mp-8667, 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_CeB2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35511680
_cell_length_b   5.35511642
_cell_length_c   5.35511562
_cell_angle_alpha   76.25787249
_cell_angle_beta   76.25788283
_cell_angle_gamma   76.25792966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeB2C
_chemical_formula_sum   'Ce3 B6 C3'
_cell_volume   142.20938359
_cell_formula_units_Z   3
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  0.68681102  0.68681102  0.68681102  1.0
  Ce  Ce1  1  0.31318898  0.31318898  0.31318898  1.0
  Ce  Ce2  1  0.00000000  -0.00000000  0.00000000  1.0
  B  B3  1  0.77538825  0.50000000  0.22461175  1.0
  B  B4  1  0.50000000  0.22461175  0.77538825  1.0
  B  B5  1  0.22461075  0.77538925  0.50000000  1.0
  B  B6  1  0.22461175  0.50000000  0.77538825  1.0
  B  B7  1  0.77538925  0.22461075  0.50000000  1.0
  B  B8  1  0.50000000  0.77538825  0.22461175  1.0
  C  C9  1  0.00000000  -0.00000000  0.50000000  1.0
  C  C10  1  0.50000000  -0.00000000  0.00000000  1.0
  C  C11  1  0.00000000  0.50000000  0.00000000  1.0

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