Basic Information
Formula
NbReSi
MP-ID
mp-1095061
Elements
3
Sites
9
Density
11.5301
g/cm³
Volume
132.73
ų
Cell a
3.2987
Å
Cell b
6.8159
Å
Cell c
6.8164
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 15.01 | 5.9033 | 7.2 | (0,0,0,1) |
| 15.01 | 5.9029 | 14.3 | (0,1,-1,0) |
| 26.15 | 3.4082 | 34.2 | (0,1,-1,1) |
| 26.15 | 3.4079 | 17.2 | (0,2,-2,-1) |
| 27.03 | 3.2987 | 14.7 | (1,0,-1,0) |
| 31.06 | 2.8796 | 6.9 | (1,0,-1,1) |
| 31.06 | 2.8795 | 13.7 | (1,1,-2,0) |
| 37.96 | 2.3703 | 100.0 | (1,1,-2,1) |
| 37.96 | 2.3702 | 50.1 | (1,2,-3,-1) |
| 40.43 | 2.2312 | 31.2 | (0,1,-1,2) |
| 40.43 | 2.2312 | 31.1 | (0,2,-2,1) |
| 40.43 | 2.2310 | 31.0 | (0,3,-3,-1) |
| 41.03 | 2.1996 | 18.3 | (1,0,-1,2) |
| 41.03 | 2.1995 | 18.3 | (1,2,-3,0) |
| 41.03 | 2.1995 | 18.3 | (1,2,-3,-2) |
| 46.13 | 1.9678 | 9.2 | (0,0,0,3) |
| 46.13 | 1.9676 | 9.3 | (0,3,-3,0) |
| 46.13 | 1.9676 | 9.3 | (0,3,-3,-3) |
| 49.31 | 1.8481 | 12.3 | (1,1,-2,2) |
| 49.31 | 1.8481 | 12.2 | (1,2,-3,1) |
| 49.31 | 1.8480 | 12.2 | (1,3,-4,-1) |
| 54.29 | 1.6898 | 1.6 | (1,3,-4,0) |
| 55.73 | 1.6493 | 20.1 | (2,0,-2,0) |
| 56.18 | 1.6373 | 2.9 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
-0.47826
eV/atom
Energy/atom
-9.80317
eV/atom
Energy above Hull
0.0094
eV/atom
Uncorrected Energy
-9.8268
eV/atom
Volume/atom
14.75
ų
c/a Ratio
2.0664
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 · 0.333
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
1.0825
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.090%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1414
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.209
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-1095061
Reference Citation
The crystal structure and related material properties of NbReSi were obtained from the Materials Project database (MP-ID: mp-1095061, 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_NbReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29865705
_cell_length_b 6.81587780
_cell_length_c 6.81640582
_cell_angle_alpha 119.99743430
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbReSi
_chemical_formula_sum 'Nb3 Re3 Si3'
_cell_volume 132.72607728
_cell_formula_units_Z 3
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 0.50000000 0.59815076 1.00000000 1.0
Nb Nb1 1 0.50000000 0.40185827 0.40190222 1.0
Nb Nb2 1 0.50000000 0.99995605 0.59809778 1.0
Re Re3 1 0.00000000 0.25856348 1.00000000 1.0
Re Re4 1 0.00000000 0.74159542 0.74181839 1.0
Re Re5 1 -0.00000000 0.99977603 0.25818161 1.0
Si Si6 1 0.00000000 0.33325166 0.66660900 1.0
Si Si7 1 -0.00000000 0.66664365 0.33339100 1.0
Si Si8 1 0.50000000 0.00010567 0.00000000 1.0
