GdNi4B
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1102948 · Space group: P6/mmm (#191)
Basic Information
Formula
GdNi4B
MP-ID
mp-1102948
Elements
3
Sites
12
Density
8.8461
g/cm³
Volume
151.24
ų
Cell a
5.0055
Å
Cell b
5.0055
Å
Cell c
6.9699
Å
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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.49 | 4.3349 | 11.9 | (1,0,-1,0) |
| 25.56 | 3.4849 | 3.3 | (0,0,0,2) |
| 32.98 | 2.7161 | 87.9 | (1,0,-1,2) |
| 35.88 | 2.5028 | 30.6 | (2,-1,-1,0) |
| 38.21 | 2.3555 | 10.8 | (2,-1,-1,1) |
| 38.76 | 2.3233 | 12.2 | (0,0,0,3) |
| 41.67 | 2.1675 | 74.8 | (2,0,-2,0) |
| 43.74 | 2.0697 | 2.8 | (2,-2,0,1) |
| 43.74 | 2.0697 | 5.7 | (2,0,-2,1) |
| 44.23 | 2.0477 | 7.2 | (1,0,-1,3) |
| 44.57 | 2.0329 | 100.0 | (2,-1,-1,2) |
| 49.53 | 1.8405 | 1.8 | (2,0,-2,2) |
| 52.52 | 1.7425 | 12.9 | (0,0,0,4) |
| 56.14 | 1.6384 | 2.1 | (3,-1,-2,0) |
| 56.96 | 1.6168 | 5.0 | (1,0,-1,4) |
| 58.21 | 1.5849 | 6.5 | (2,0,-2,3) |
| 62.65 | 1.4827 | 27.6 | (3,-1,-2,2) |
| 64.49 | 1.4450 | 1.8 | (3,-3,0,0) |
| 64.49 | 1.4450 | 3.6 | (3,0,-3,0) |
| 65.24 | 1.4300 | 15.1 | (2,-1,-1,4) |
| 66.03 | 1.4149 | 1.3 | (3,0,-3,1) |
| 69.18 | 1.3580 | 14.8 | (2,0,-2,4) |
| 70.31 | 1.3390 | 3.3 | (3,-1,-2,3) |
| 70.56 | 1.3348 | 24.2 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.47268
eV/atom
Energy/atom
-7.78536
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7854
eV/atom
Volume/atom
12.60
ų
c/a Ratio
1.3924
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0061
μB
Mag. Ordering
AFM
Mag. Sites
2
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.167
High-Entropy Alloy Features
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
0.3381
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2784
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.564
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Ni-based Alloy
Matrix Element
Ni · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102948
Reference Citation
The crystal structure and related material properties of GdNi4B were obtained from the Materials Project database (MP-ID: mp-1102948, 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_GdNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00552851
_cell_length_b 5.00552851
_cell_length_c 6.96987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000678
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNi4B
_chemical_formula_sum 'Gd2 Ni8 B2'
_cell_volume 151.23618720
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni3 1 0.33333300 0.66666700 0.00000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.70732700 1.0
Ni Ni5 1 0.50000000 0.00000000 0.70732700 1.0
Ni Ni6 1 0.00000000 0.50000000 0.70732700 1.0
Ni Ni7 1 0.50000000 0.50000000 0.29267300 1.0
Ni Ni8 1 0.50000000 0.00000000 0.29267300 1.0
Ni Ni9 1 0.00000000 0.50000000 0.29267300 1.0
B B10 1 0.66666700 0.33333300 0.50000000 1.0
B B11 1 0.33333300 0.66666700 0.50000000 1.0
