CeCo2B2C

高熵材料 HEA

MP-ID: mp-1025095 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CeCo2B2C

MP-ID

mp-1025095

Elements

Sites

Density

7.4457

g/cm³

Volume

65.04

Å³

Cell a

5.5980

Cell b

5.5980

Cell c

5.5980

α Angle

142.34

β Angle

142.34

γ Angle

54.31

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 19)

2θ	d (Å)	I	hkl
26.24	3.3969	57.0	(1,0,0)
35.12	2.5551	1.7	(0,0,1)
36.06	2.4904	31.1	(2,2,-2)
36.76	2.4450	35.7	(2,1,-1)
39.64	2.2734	100.0	(1,1,0)
50.52	1.8067	27.6	(1,-1,1)
52.45	1.7447	10.3	(3,2,-2)
57.80	1.5951	14.1	(1,0,1)
63.63	1.4624	22.3	(3,1,-1)
64.09	1.4531	13.9	(2,1,0)
67.25	1.3922	22.0	(3,3,-2)
71.21	1.3241	3.5	(4,3,-3)
74.23	1.2776	8.3	(0,0,2)
75.80	1.2551	7.0	(3,2,-1)
76.50	1.2452	3.5	(4,4,-4)
80.29	1.1958	2.7	(2,-1,1)
85.41	1.1367	9.6	(2,2,0)
85.82	1.1323	3.2	(3,0,0)
87.61	1.1138	18.9	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.45867

eV/atom

Energy/atom

-7.59093

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0743

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.0000

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.500

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

0.4158

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4221

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.153

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadollw aaadwfyp aaaeptfw aaafbocl aaagjrsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025095

Reference Citation

The crystal structure and related material properties of CeCo2B2C were obtained from the Materials Project database (MP-ID: mp-1025095, 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_CeCo2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59798361
_cell_length_b   5.59798361
_cell_length_c   5.59798361
_cell_angle_alpha   142.34170154
_cell_angle_beta   142.34170154
_cell_angle_gamma   54.31441925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCo2B2C
_chemical_formula_sum   'Ce1 Co2 B2 C1'
_cell_volume   65.03567457
_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
  Co  Co1  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co2  1  0.25000000  0.75000000  0.50000000  1.0
  B  B3  1  0.15297114  0.15297114  -0.00000000  1.0
  B  B4  1  0.84702886  0.84702886  0.00000000  1.0
  C  C5  1  0.00000000  -0.00000000  0.00000000  1.0

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