Basic Information
Formula
Nb5Ge3B
MP-ID
mp-1105818
Elements
3
Sites
18
Density
8.2422
g/cm³
Volume
279.34
ų
Cell a
5.3586
Å
Cell b
7.7582
Å
Cell c
7.7586
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6_3/mcm
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 |
|---|---|---|---|
| 13.18 | 6.7193 | 3.5 | (0,0,0,1) |
| 13.18 | 6.7189 | 7.1 | (0,1,-1,0) |
| 26.53 | 3.3596 | 2.9 | (0,0,0,2) |
| 26.53 | 3.3595 | 5.8 | (0,2,-2,0) |
| 28.40 | 3.1423 | 1.8 | (1,1,-2,1) |
| 33.44 | 2.6793 | 43.6 | (2,0,-2,0) |
| 35.34 | 2.5396 | 31.9 | (0,1,-1,2) |
| 35.34 | 2.5396 | 31.7 | (0,2,-2,1) |
| 35.34 | 2.5395 | 32.0 | (0,3,-3,-1) |
| 36.09 | 2.4887 | 14.7 | (2,0,-2,1) |
| 36.09 | 2.4887 | 29.4 | (2,1,-3,0) |
| 39.26 | 2.2949 | 100.0 | (1,1,-2,2) |
| 39.26 | 2.2949 | 49.9 | (1,2,-3,1) |
| 39.26 | 2.2949 | 49.9 | (1,2,-3,-3) |
| 39.26 | 2.2948 | 99.8 | (1,3,-4,-1) |
| 40.27 | 2.2398 | 41.1 | (0,0,0,3) |
| 40.27 | 2.2396 | 41.1 | (0,3,-3,0) |
| 40.27 | 2.2396 | 41.1 | (0,3,-3,-3) |
| 40.94 | 2.2046 | 74.8 | (2,1,-3,1) |
| 40.94 | 2.2046 | 74.8 | (2,1,-3,-2) |
| 40.94 | 2.2046 | 74.8 | (2,2,-4,-1) |
| 43.19 | 2.0947 | 5.8 | (2,0,-2,2) |
| 43.19 | 2.0947 | 11.7 | (2,2,-4,0) |
| 46.84 | 1.9397 | 2.7 | (0,2,-2,2) |
Energy Properties
Formation Energy/atom
-0.56393
eV/atom
Energy/atom
-8.45893
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.7889
eV/atom
Volume/atom
15.52
ų
c/a Ratio
1.4479
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.556
Element Family
4d-TM
Solute Fraction
0.444
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.8007
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.486%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2076
smaller = more stable mixing
VEC
4.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.330
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105818
Reference Citation
The crystal structure and related material properties of Nb5Ge3B were obtained from the Materials Project database (MP-ID: mp-1105818, 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_Nb5Ge3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35856899
_cell_length_b 7.75821075
_cell_length_c 7.75860533
_cell_angle_alpha 119.99830920
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ge3B
_chemical_formula_sum 'Nb10 Ge6 B2'
_cell_volume 279.33933224
_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 0.49999904 0.33331141 0.66662588 1.0
Nb Nb1 1 0.49999904 0.66668653 0.33337412 1.0
Nb Nb2 1 0.99999904 0.66668859 0.33337412 1.0
Nb Nb3 1 0.99999904 0.33331347 0.66662588 1.0
Nb Nb4 1 0.75000242 0.24428549 0.00000000 1.0
Nb Nb5 1 0.74999997 0.75561076 0.75570503 1.0
Nb Nb6 1 0.74999997 0.99990472 0.24429497 1.0
Nb Nb7 1 0.25000242 0.75571451 -0.00000000 1.0
Nb Nb8 1 0.24999997 0.24439024 0.24429497 1.0
Nb Nb9 1 0.24999997 0.00009528 0.75570503 1.0
Ge Ge10 1 0.74999989 0.59941913 0.00000000 1.0
Ge Ge11 1 0.74999920 0.40040795 0.40041081 1.0
Ge Ge12 1 0.74999920 0.99999714 0.59958919 1.0
Ge Ge13 1 0.24999989 0.40058087 -0.00000000 1.0
Ge Ge14 1 0.24999920 0.59959205 0.59958919 1.0
Ge Ge15 1 0.24999920 0.00000286 0.40041081 1.0
B B16 1 0.50000026 0.00000244 -0.00000000 1.0
B B17 1 0.00000026 0.99999856 0.00000000 1.0
