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ScNb

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973229 · Space group: P-6m2 (#187)

Basic Information

Formula
ScNb
MP-ID
mp-973229
Elements
2
Sites
2
Density
5.5453
g/cm³
Volume
41.28
ų
Cell a
3.0656
Å
Cell b
3.0656
Å
Cell c
5.0722
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.48 5.0722 29.7 (0,0,0,1)
33.76 2.6549 47.6 (1,0,-1,0)
35.39 2.5361 39.9 (0,0,0,2)
38.26 2.3522 50.0 (1,-1,0,1)
38.26 2.3522 100.0 (1,0,-1,1)
49.72 1.8339 31.1 (1,0,-1,2)
54.25 1.6907 1.6 (0,0,0,3)
60.39 1.5328 15.7 (2,-1,-1,0)
60.39 1.5328 7.9 (1,1,-2,0)
63.39 1.4673 4.1 (2,-1,-1,1)
63.39 1.4673 2.0 (1,1,-2,1)
65.45 1.4261 28.8 (1,0,-1,3)
71.01 1.3275 1.7 (2,-2,0,0)
71.01 1.3275 3.5 (2,0,-2,0)
71.98 1.3118 18.1 (2,-1,-1,2)
71.98 1.3118 9.1 (1,1,-2,2)
73.78 1.2842 6.6 (2,-2,0,1)
73.78 1.2842 13.3 (2,0,-2,1)
74.88 1.2681 4.0 (0,0,0,4)
81.91 1.1761 2.3 (2,-2,0,2)
81.91 1.1761 4.7 (2,0,-2,2)
84.71 1.1442 2.2 (1,-1,0,4)
84.71 1.1442 4.3 (1,0,-1,4)
85.51 1.1356 1.8 (2,-1,-1,3)
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Energy Properties

Formation Energy/atom
0.18642
eV/atom
Energy/atom
-17.87986
eV/atom
Energy above Hull
0.1864
eV/atom
Uncorrected Energy
-8.0305
eV/atom
Volume/atom
20.64
ų
c/a Ratio
1.6545

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
102.567
GPa
GVRH
32.331
GPa
Young's Modulus E
87.771
GPa
Poisson Ratio ν
0.357
Pugh Ratio K/G
3.172
Vickers Hardness Est.
0.959
GPa
Ductility
Brittle
Anisotropy
0.902
Lame λ
81.013
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.500
Family
Binary Alloy
Matrix Element
Sc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9020
Homogeneous Poisson ν
0.3570
Debye Temperature
294.9
K
Sound Velocity
2,717.5
m/s
Homogeneity
0.3570

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973229
Reference Citation

The crystal structure and related material properties of ScNb were obtained from the Materials Project database (MP-ID: mp-973229, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06564436
_cell_length_b   3.06564436
_cell_length_c   5.07219400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb
_chemical_formula_sum   'Sc1 Nb1'
_cell_volume   41.28288096
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.50000000  1.0
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