Basic Information
Formula
NbNiB
MP-ID
mp-9985
Elements
3
Sites
6
Density
8.0266
g/cm³
Volume
67.20
ų
Cell a
3.0714
Å
Cell b
3.2903
Å
Cell c
6.8500
Å
α Angle
103.90
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 13.32 | 6.6496 | 6.2 | (0,0,1) |
| 26.81 | 3.3248 | 9.6 | (0,0,2) |
| 27.93 | 3.1940 | 25.5 | (0,1,-1) |
| 32.10 | 2.7883 | 18.5 | (1,0,1) |
| 33.93 | 2.6421 | 1.2 | (0,1,-2) |
| 39.96 | 2.2561 | 45.2 | (1,0,2) |
| 40.71 | 2.2165 | 8.5 | (0,0,3) |
| 40.76 | 2.2139 | 100.0 | (1,1,-1) |
| 43.76 | 2.0685 | 75.0 | (0,1,-3) |
| 45.27 | 2.0030 | 14.1 | (1,1,-2) |
| 50.80 | 1.7974 | 27.8 | (1,0,3) |
| 53.40 | 1.7157 | 1.2 | (1,1,-3) |
| 55.89 | 1.6451 | 18.6 | (0,2,-1) |
| 60.26 | 1.5357 | 14.6 | (2,0,0) |
| 63.04 | 1.4745 | 1.8 | (0,2,-3) |
| 63.65 | 1.4620 | 2.2 | (1,0,4) |
| 64.22 | 1.4503 | 6.0 | (1,1,-4) |
| 65.92 | 1.4169 | 4.7 | (1,2,-2) |
| 67.14 | 1.3942 | 1.5 | (2,0,2) |
| 67.70 | 1.3840 | 4.3 | (2,1,-1) |
| 70.86 | 1.3299 | 7.3 | (0,0,5) |
| 70.90 | 1.3293 | 15.4 | (1,2,-3) |
| 71.40 | 1.3210 | 3.1 | (0,2,-4) |
| 75.28 | 1.2623 | 2.7 | (2,0,3) |
Energy Properties
Formation Energy/atom
-0.56002
eV/atom
Energy/atom
-8.08029
eV/atom
Energy above Hull
0.0041
eV/atom
Uncorrected Energy
-15.2391
eV/atom
Volume/atom
11.20
ų
c/a Ratio
2.2303
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
230.082
GPa
GVRH
138.977
GPa
Young's Modulus E
347.054
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.656
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.346
Lame λ
137.431
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.3341
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.197%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1846
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-62.222
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9985
Reference Citation
The crystal structure and related material properties of NbNiB were obtained from the Materials Project database (MP-ID: mp-9985, 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_NbNiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07139375
_cell_length_b 3.29028249
_cell_length_c 6.85003668
_cell_angle_alpha 103.89630218
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiB
_chemical_formula_sum 'Nb2 Ni2 B2'
_cell_volume 67.19870737
_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
Nb Nb0 1 0.25000000 0.90092646 0.80185192 1.0
Nb Nb1 1 0.75000000 0.09907354 0.19814808 1.0
Ni Ni2 1 0.75000000 0.29467952 0.58935804 1.0
Ni Ni3 1 0.25000000 0.70532048 0.41064196 1.0
B B4 1 0.25000000 0.53458657 0.06917415 1.0
B B5 1 0.75000000 0.46541343 0.93082585 1.0
