Nd2BC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864790 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd2BC

MP-ID

mp-864790

Elements

Sites

Density

5.8724

g/cm³

Volume

176.05

Å³

Cell a

6.9050

Cell b

6.9050

Cell c

9.5723

α Angle

50.47

β Angle

129.53

γ Angle

149.09

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.32	6.6481	25.4	(1,-1,-1)
18.60	4.7716	9.2	(1,-1,-2)
24.77	3.5940	1.1	(0,0,2)
25.80	3.4536	20.7	(1,0,0)
25.95	3.4338	74.3	(1,0,-1)
26.82	3.3241	88.4	(2,-2,-2)
27.66	3.2248	100.0	(1,-1,1)
28.78	3.1020	93.4	(1,-1,-3)
29.07	3.0718	4.5	(2,-2,-1)
30.14	2.9651	4.1	(2,-2,-3)
31.19	2.8679	8.4	(1,0,1)
31.57	2.8342	87.3	(1,0,-2)
32.04	2.7937	88.2	(2,-1,-1)
32.41	2.7625	3.0	(2,-1,-2)
35.94	2.4988	3.5	(2,-2,0)
36.37	2.4699	39.8	(2,-1,0)
37.37	2.4066	20.3	(2,-1,-3)
37.70	2.3858	1.2	(2,-2,-4)
40.13	2.2472	26.6	(1,0,2)
40.61	2.2214	3.2	(1,-1,-4)
40.64	2.2201	3.4	(1,0,-3)
40.72	2.2161	2.9	(3,-3,-3)
42.11	2.1459	1.2	(3,-3,-2)
42.16	2.1435	30.6	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-0.41103

eV/atom

Energy/atom

-19.44343

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4434

eV/atom

Volume/atom

22.01

Å³

c/a Ratio

1.3863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

47.035

GPa

G_VRH

25.186

GPa

Young's Modulus E

64.114

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.868

Vickers Hardness Est.

3.358

GPa

Ductility

Brittle

Anisotropy

2.923

Lame λ

30.244

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6050

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-66.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Nd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.9230

Homogeneous Poisson ν

0.2730

Debye Temperature

244.9

Sound Velocity

2,305.4

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaachvse aaaemmyv aaaeuawe aaaeyyqn aaafopez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864790

Reference Citation

The crystal structure and related material properties of Nd2BC were obtained from the Materials Project database (MP-ID: mp-864790, 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_Nd2BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90500422
_cell_length_b   6.90500422
_cell_length_c   9.57227781
_cell_angle_alpha   50.46709498
_cell_angle_beta   129.53290502
_cell_angle_gamma   149.08892401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2BC
_chemical_formula_sum   'Nd4 B2 C2'
_cell_volume   176.05461839
_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
  Nd  Nd0  1  0.79226603  0.20773397  0.38119539  1.0
  Nd  Nd1  1  0.20773497  0.79226503  0.61880361  1.0
  Nd  Nd2  1  0.44144414  0.55855586  0.14077857  1.0
  Nd  Nd3  1  0.55855586  0.44144414  0.85922243  1.0
  B  B4  1  0.07446533  0.92553467  0.10756600  1.0
  B  B5  1  0.92553267  0.07446733  0.89243300  1.0
  C  C6  1  0.87301252  0.12698748  0.69779408  1.0
  C  C7  1  0.12698848  0.87301152  0.30220492  1.0

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