GdNp(BN)2

High-Entropy Materials HEA

MP-ID: mp-3246375 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

GdNp(BN)2

MP-ID

mp-3246375

Elements

Sites

Density

10.1408

g/cm³

Volume

72.69

Å³

Cell a

6.2576

Cell b

6.2576

Cell c

3.3358

α Angle

90.00

β Angle

90.00

γ Angle

146.19

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.80	5.9871	23.8	(1,-1,0)
25.58	3.4821	31.4	(0,1,0)
25.58	3.4821	31.4	(1,0,0)
26.72	3.3358	3.3	(0,0,1)
29.85	2.9936	59.3	(2,-2,0)
30.68	2.9140	100.0	(1,-1,1)
33.32	2.6893	73.1	(2,-1,0)
37.33	2.4088	53.9	(0,1,1)
37.33	2.4088	53.9	(1,0,1)
40.49	2.2280	10.1	(2,-2,1)
43.21	2.0937	27.5	(2,-1,1)
45.33	2.0006	6.0	(3,-2,0)
45.45	1.9957	9.4	(3,-3,0)
50.13	1.8197	19.5	(1,1,0)
52.56	1.7411	2.2	(2,0,0)
53.40	1.7157	26.2	(2,-3,1)
53.40	1.7157	26.2	(3,-2,1)
53.51	1.7126	19.6	(3,-3,1)
55.06	1.6679	14.7	(0,0,2)
57.35	1.6067	1.7	(1,-1,2)
59.44	1.5550	8.6	(1,-3,0)
59.44	1.5550	8.6	(3,-1,0)
59.73	1.5481	17.8	(4,-3,0)
59.93	1.5435	16.2	(0,2,1)

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Energy Properties

Formation Energy/atom

-1.31204

eV/atom

Energy/atom

-27.87394

eV/atom

Energy above Hull

0.0074

eV/atom

Uncorrected Energy

-27.8739

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

0.5331

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6122

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.667

High-Entropy Alloy Features

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

0.2861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7222

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246375

Reference Citation

The crystal structure and related material properties of GdNp(BN)2 were obtained from the Materials Project database (MP-ID: mp-3246375, 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_GdNp(BN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25756168
_cell_length_b   6.25756212
_cell_length_c   3.33577315
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.18816152
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdNp(BN)2
_chemical_formula_sum   'Gd1 Np1 B2 N2'
_cell_volume   72.68528000
_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
  Gd  Gd0  1  0.13894906  0.86105094  0.25000000  1.0
  Np  Np1  1  0.85705378  0.14294622  0.75000000  1.0
  B  B2  1  0.53587449  0.46412551  0.75000000  1.0
  B  B3  1  0.46574677  0.53425323  0.25000000  1.0
  N  N4  1  0.66219204  0.33780796  0.75000000  1.0
  N  N5  1  0.34018486  0.65981514  0.25000000  1.0

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