Ce4B2N5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31017 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ce4B2N5

MP-ID

mp-31017

Elements

Sites

Density

7.1760

g/cm³

Volume

150.90

Å³

Cell a

6.3822

Cell b

6.3822

Cell c

8.9543

α Angle

52.35

β Angle

52.35

γ Angle

32.43

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.81	6.9091	2.8	(0,0,1)
14.48	6.1164	5.0	(1,1,1)
18.77	4.7286	1.1	(1,1,0)
19.98	4.4440	4.9	(1,1,2)
25.79	3.4546	1.6	(0,0,2)
26.73	3.3350	9.1	(1,0,0)
26.95	3.3079	33.3	(1,0,1)
28.88	3.0918	71.1	(1,1,-1)
29.20	3.0582	63.1	(2,2,2)
30.50	2.9306	60.3	(1,1,3)
31.24	2.8635	2.2	(2,2,1)
32.32	2.7700	13.2	(1,0,-1)
32.76	2.7340	10.5	(2,2,3)
32.88	2.7240	100.0	(1,0,2)
33.76	2.6547	98.7	(2,1,1)
34.30	2.6142	4.6	(2,1,2)
38.06	2.3643	1.5	(2,2,0)
38.11	2.3613	35.1	(2,1,0)
39.11	2.3030	2.2	(0,0,3)
40.60	2.2220	3.6	(2,2,4)
41.65	2.1686	22.0	(1,0,-2)
42.40	2.1318	4.9	(1,0,3)
42.81	2.1122	12.5	(1,1,4)
44.44	2.0388	4.2	(3,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.56780

eV/atom

Energy/atom

-8.73126

eV/atom

Energy above Hull

0.0064

eV/atom

Uncorrected Energy

-18.3168

eV/atom

Volume/atom

13.72

Å³

c/a Ratio

1.4030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3147

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021970

μB/Å³

Elastic Properties

K_VRH

144.347

GPa

G_VRH

89.672

GPa

Young's Modulus E

222.866

GPa

Poisson Ratio ν

0.243

Pugh Ratio K/G

1.610

Vickers Hardness Est.

12.901

GPa

Ductility

Ductile

Anisotropy

0.152

Lame λ

84.566

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.455

Element Family

Metalloid-Nonmetal

Solute Fraction

0.545

Interstitial Fraction

0.636

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0362

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6150

J/mol·K

Ω Parameter

0.0788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8648

smaller = more stable mixing

VEC

3.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9432

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.489

Family

N-rich Multi-Component

Matrix Element

N · 0.455

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1520

Homogeneous Poisson ν

0.2430

Debye Temperature

487.5

Sound Velocity

3,921.2

m/s

Homogeneity

0.2430

Related Tasks

Related computation task IDs (5)

aaadnbyg aaadsmod aaaeubuz aaafivxa aaagbdkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31017

Reference Citation

The crystal structure and related material properties of Ce4B2N5 were obtained from the Materials Project database (MP-ID: mp-31017, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce4B2N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38215027
_cell_length_b   6.38215027
_cell_length_c   8.95424928
_cell_angle_alpha   52.35215835
_cell_angle_beta   52.35215835
_cell_angle_gamma   32.42634790
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4B2N5
_chemical_formula_sum   'Ce4 B2 N5'
_cell_volume   150.90233720
_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  0.07587002  0.07587002  0.65544295  1.0
  Ce  Ce1  1  0.92412998  0.92412998  0.34455705  1.0
  Ce  Ce2  1  0.68768857  0.68768857  0.88586286  1.0
  Ce  Ce3  1  0.31231143  0.31231143  0.11413714  1.0
  B  B4  1  0.41243538  0.41243538  0.60821960  1.0
  B  B5  1  0.58756462  0.58756462  0.39178040  1.0
  N  N6  1  0.29514833  0.29514833  0.60039580  1.0
  N  N7  1  0.70485167  0.70485167  0.39960420  1.0
  N  N8  1  -0.00000000  -0.00000000  -0.00000000  1.0
  N  N9  1  0.38096944  0.38096944  0.79865520  1.0
  N  N10  1  0.61903056  0.61903056  0.20134480  1.0

Get direct link