CeNd2(BN2)2

高熵材料 HEA

MP-ID: mp-3251484 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CeNd2(BN2)2

MP-ID

mp-3251484

Elements

Sites

Density

7.0677

g/cm³

Volume

118.94

Å³

Cell a

6.4528

Cell b

6.4528

Cell c

6.4528

α Angle

148.18

β Angle

121.76

γ Angle

67.91

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
16.36	5.4171	2.2	(0,1,-1)
16.36	5.4171	2.2	(1,0,0)
16.56	5.3524	3.8	(1,1,-1)
26.53	3.3595	17.4	(1,0,-1)
28.42	3.1403	34.6	(1,-1,1)
28.78	3.1025	63.7	(1,2,-2)
28.96	3.0827	8.4	(0,0,1)
33.07	2.7085	3.1	(0,2,-2)
33.48	2.6762	6.9	(2,2,-2)
33.55	2.6713	100.0	(1,1,-2)
35.74	2.5125	1.1	(2,1,-2)
39.27	2.2941	15.9	(0,1,-2)
39.27	2.2941	15.9	(1,-2,1)
44.48	2.0369	12.5	(1,3,-3)
44.72	2.0264	3.4	(2,3,-3)
44.85	2.0209	1.1	(2,2,-3)
46.28	1.9618	2.4	(2,1,0)
49.78	1.8317	22.3	(3,2,-3)
50.55	1.8057	15.6	(0,3,-3)
50.66	1.8018	1.1	(1,-1,2)
50.66	1.8018	1.1	(2,-2,1)
51.20	1.7841	2.5	(3,3,-3)
51.67	1.7691	11.6	(1,-1,-1)
53.67	1.7076	17.5	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.55361

eV/atom

Energy/atom

-17.20743

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2074

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.1142

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8356

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-88.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251484

Reference Citation

The crystal structure and related material properties of CeNd2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3251484, 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_CeNd2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45282776
_cell_length_b   6.45282826
_cell_length_c   6.45282850
_cell_angle_alpha   148.17578816
_cell_angle_beta   121.75786102
_cell_angle_gamma   67.91383285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNd2(BN2)2
_chemical_formula_sum   'Ce1 Nd2 B2 N4'
_cell_volume   118.94198829
_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  0.29742481  0.79742481  0.50000000  1.0
  Nd  Nd1  1  0.70012103  0.20012103  0.50000000  1.0
  Nd  Nd2  1  0.00065358  0.00065358  0.00000000  1.0
  B  B3  1  0.35954012  0.50110269  0.85843643  1.0
  B  B4  1  0.64266627  0.50110269  0.14156357  1.0
  N  N5  1  0.35997144  0.62042889  0.73954155  1.0
  N  N6  1  0.88088634  0.62042889  0.26045845  1.0
  N  N7  1  0.12802485  0.37936820  0.74865565  1.0
  N  N8  1  0.63071255  0.37936820  0.25134435  1.0

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