Basic Information
Formula
Nb6V11Rh
MP-ID
mp-3293273
Elements
3
Sites
36
Density
7.3989
g/cm³
Volume
547.92
ų
Cell a
8.7941
Å
Cell b
8.7941
Å
Cell c
8.1810
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 11.62 | 7.6159 | 4.6 | (1,0,-1,0) |
| 21.73 | 4.0905 | 4.4 | (0,0,0,2) |
| 22.96 | 3.8731 | 1.7 | (2,-1,-1,1) |
| 23.36 | 3.8080 | 1.2 | (2,-2,0,0) |
| 24.71 | 3.6036 | 1.7 | (1,0,-1,2) |
| 29.83 | 2.9949 | 2.0 | (2,-1,-1,2) |
| 31.07 | 2.8785 | 1.4 | (3,-1,-2,0) |
| 32.11 | 2.7872 | 1.4 | (2,0,-2,2) |
| 35.36 | 2.5386 | 18.0 | (3,0,-3,0) |
| 35.36 | 2.5386 | 36.0 | (3,-3,0,0) |
| 38.86 | 2.3175 | 71.6 | (2,-1,-1,3) |
| 41.05 | 2.1985 | 8.3 | (4,-2,-2,0) |
| 41.88 | 2.1570 | 100.0 | (3,0,-3,2) |
| 42.58 | 2.1232 | 34.6 | (4,-2,-2,1) |
| 42.58 | 2.1232 | 17.3 | (2,-4,2,1) |
| 44.29 | 2.0453 | 11.1 | (0,0,0,4) |
| 46.92 | 1.9365 | 3.7 | (4,-2,-2,2) |
| 46.92 | 1.9365 | 1.9 | (2,-4,2,2) |
| 49.13 | 1.8545 | 6.6 | (2,-1,-1,4) |
| 60.36 | 1.5335 | 6.5 | (2,-1,-1,5) |
| 63.47 | 1.4657 | 6.3 | (6,-3,-3,0) |
| 63.47 | 1.4657 | 3.2 | (3,-6,3,0) |
| 65.81 | 1.4192 | 8.9 | (5,-1,-4,3) |
| 65.81 | 1.4192 | 17.8 | (5,-4,-1,3) |
Energy Properties
Formation Energy/atom
-0.13551
eV/atom
Energy/atom
-18.33139
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3314
eV/atom
Volume/atom
15.22
ų
c/a Ratio
0.9303
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0075
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.611
Element Family
3d-TM
Solute Fraction
0.389
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8277
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8818
J/mol·K
Ω Parameter
2.0336
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.099%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1520
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.037
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7534
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293273
Reference Citation
The crystal structure and related material properties of Nb6V11Rh were obtained from the Materials Project database (MP-ID: mp-3293273, 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…
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Raw CIF Data
# generated using pymatgen
data_Nb6V11Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79409154
_cell_length_b 8.79409027
_cell_length_c 8.18102072
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6V11Rh
_chemical_formula_sum 'Nb12 V22 Rh2'
_cell_volume 547.92365879
_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 0.33623841 0.00000000 0.06016669 1.0
Nb Nb1 1 0.66376159 1.00000000 0.93983331 1.0
Nb Nb2 1 0.00000000 0.33623841 0.06016669 1.0
Nb Nb3 1 0.66376159 1.00000000 0.56016669 1.0
Nb Nb4 1 0.00000000 0.33623841 0.43983331 1.0
Nb Nb5 1 1.00000000 0.66376159 0.93983331 1.0
Nb Nb6 1 0.33623841 0.00000000 0.43983331 1.0
Nb Nb7 1 1.00000000 0.66376159 0.56016669 1.0
Nb Nb8 1 0.66376159 0.66376159 0.06016669 1.0
Nb Nb9 1 0.33623841 0.33623841 0.93983331 1.0
Nb Nb10 1 0.33623841 0.33623841 0.56016669 1.0
Nb Nb11 1 0.66376159 0.66376159 0.43983331 1.0
V V12 1 0.16363555 0.49624717 0.75000000 1.0
V V13 1 0.83636445 0.50375283 0.25000000 1.0
V V14 1 0.50375283 0.66738838 0.75000000 1.0
V V15 1 0.49624717 0.16363555 0.75000000 1.0
V V16 1 0.49624717 0.33261162 0.25000000 1.0
V V17 1 0.50375283 0.83636445 0.25000000 1.0
V V18 1 0.33261162 0.83636445 0.75000000 1.0
V V19 1 0.66738838 0.50375283 0.75000000 1.0
V V20 1 0.66738838 0.16363555 0.25000000 1.0
V V21 1 0.33261162 0.49624717 0.25000000 1.0
V V22 1 0.83636445 0.33261162 0.75000000 1.0
V V23 1 0.16363555 0.66738838 0.25000000 1.0
V V24 1 0.33333300 0.66666700 0.50000000 1.0
V V25 1 0.66666700 0.33333300 0.50000000 1.0
V V26 1 0.66666700 0.33333300 0.00000000 1.0
V V27 1 0.33333300 0.66666700 0.00000000 1.0
V V28 1 0.16861386 0.00000000 0.75000000 1.0
V V29 1 0.83138614 1.00000000 0.25000000 1.0
V V30 1 0.00000000 0.16861386 0.75000000 1.0
V V31 1 1.00000000 0.83138614 0.25000000 1.0
V V32 1 0.83138614 0.83138614 0.75000000 1.0
V V33 1 0.16861386 0.16861386 0.25000000 1.0
Rh Rh34 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh35 1 0.00000000 0.00000000 0.00000000 1.0
