CeB2Pt2C

High-Entropy Materials HEA

MP-ID: mp-1024975 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CeB2Pt2C

MP-ID

mp-1024975

Elements

Sites

Density

11.7724

g/cm³

Volume

79.54

Å³

Cell a

6.0666

Cell b

6.0666

Cell c

6.0666

α Angle

143.22

β Angle

143.22

γ Angle

52.99

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.33	5.4295	35.6	(1,1,-1)
24.66	3.6099	13.6	(1,0,-1)
33.00	2.7147	32.6	(2,2,-2)
33.10	2.7065	11.3	(1,-1,0)
34.09	2.6299	9.1	(2,1,-2)
37.12	2.4222	100.0	(2,0,-1)
47.43	1.9167	11.1	(3,1,-2)
47.51	1.9138	26.5	(1,-1,1)
48.18	1.8889	3.1	(3,2,-3)
50.42	1.8098	2.0	(3,3,-3)
50.57	1.8049	8.5	(2,0,-2)
54.25	1.6909	3.5	(2,-1,-1)
59.06	1.5642	25.1	(3,1,-3)
59.76	1.5474	3.6	(3,0,-2)
61.65	1.5045	23.6	(4,2,-3)
69.22	1.3574	4.3	(4,4,-4)
69.46	1.3533	8.5	(2,-2,0)
69.98	1.3444	2.1	(4,1,-3)
71.79	1.3150	2.9	(4,2,-4)
71.90	1.3131	3.1	(3,-1,-1)
78.90	1.2133	2.2	(5,3,-4)
79.07	1.2111	10.9	(4,0,-2)
79.13	1.2104	2.1	(2,-2,1)
81.47	1.1814	21.0	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.70178

eV/atom

Energy/atom

-27.11111

eV/atom

Energy above Hull

0.0333

eV/atom

Uncorrected Energy

-7.4049

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.542%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4511

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbbpy aaadoosi aaadvyup aaaepsng aaafblcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024975

Reference Citation

The crystal structure and related material properties of CeB2Pt2C were obtained from the Materials Project database (MP-ID: mp-1024975, 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_CeB2Pt2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06664062
_cell_length_b   6.06664062
_cell_length_c   6.06664062
_cell_angle_alpha   143.22291695
_cell_angle_beta   143.22291695
_cell_angle_gamma   52.99090392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeB2Pt2C
_chemical_formula_sum   'Ce1 B2 Pt2 C1'
_cell_volume   79.54259309
_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
  Ce  Ce0  1  0.50000000  0.50000000  0.00000000  1.0
  B  B1  1  0.13707900  0.13707900  0.00000000  1.0
  B  B2  1  0.86292100  0.86292100  0.00000000  1.0
  Pt  Pt3  1  0.75000000  0.25000000  0.50000000  1.0
  Pt  Pt4  1  0.25000000  0.75000000  0.50000000  1.0
  C  C5  1  0.00000000  0.00000000  0.00000000  1.0

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