CeNi4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095459 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

CeNi4B

MP-ID

mp-1095459

Elements

Sites

Density

8.6489

g/cm³

Volume

148.11

Å³

Cell a

4.9506

Cell b

4.9506

Cell c

6.9780

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
20.72	4.2873	6.5	(1,-1,0,0)
20.72	4.2873	3.3	(1,0,-1,0)
25.53	3.4890	2.9	(0,0,0,2)
33.10	2.7062	41.6	(1,-1,0,2)
33.10	2.7062	41.6	(0,1,-1,2)
33.10	2.7062	41.6	(1,0,-1,2)
36.29	2.4753	13.8	(1,-2,1,0)
36.29	2.4753	27.6	(2,-1,-1,0)
38.59	2.3329	5.9	(1,-2,1,1)
38.59	2.3329	11.8	(2,-1,-1,1)
38.71	2.3260	20.1	(0,0,0,3)
42.15	2.1437	37.2	(2,-2,0,0)
42.15	2.1437	37.2	(0,2,-2,0)
42.15	2.1437	37.2	(2,0,-2,0)
44.20	2.0491	4.5	(2,-2,0,1)
44.20	2.0491	4.5	(0,2,-2,1)
44.20	2.0491	4.5	(2,0,-2,1)
44.30	2.0445	4.0	(1,-1,0,3)
44.30	2.0445	4.0	(0,1,-1,3)
44.30	2.0445	4.0	(1,0,-1,3)
44.90	2.0188	50.0	(1,-2,1,2)
44.90	2.0188	100.0	(2,-1,-1,2)
49.93	1.8265	2.0	(2,-2,0,2)
49.93	1.8265	2.0	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.45224

eV/atom

Energy/atom

-6.40839

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7695

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.4096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

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

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3078

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadneda aaadrjud aaaekmzu aaaetyti aaafwznn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095459

Reference Citation

The crystal structure and related material properties of CeNi4B were obtained from the Materials Project database (MP-ID: mp-1095459, 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_CeNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95054862
_cell_length_b   4.95055521
_cell_length_c   6.97803978
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00005443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNi4B
_chemical_formula_sum   'Ce2 Ni8 B2'
_cell_volume   148.10546105
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Ce  Ce1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.66666800  0.33333400  0.00000000  1.0
  Ni  Ni3  1  0.33333200  0.66666600  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.70900570  1.0
  Ni  Ni5  1  0.50000000  -0.00000000  0.70900470  1.0
  Ni  Ni6  1  -0.00000000  0.50000000  0.70900570  1.0
  Ni  Ni7  1  0.50000000  0.50000000  0.29099430  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.29099530  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.29099430  1.0
  B  B10  1  0.66666500  0.33333200  0.50000000  1.0
  B  B11  1  0.33333500  0.66666800  0.50000000  1.0

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