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NbSn2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1046 · Space group: Fddd (#70)

Basic Information

Formula
NbSn2
MP-ID
mp-1046
Elements
2
Sites
12
Density
8.0721
g/cm³
Volume
271.81
ų
Cell a
5.6985
Å
Cell b
5.7247
Å
Cell c
10.0202
Å
α Angle
81.86
°
β Angle
73.48
°
γ Angle
60.15
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
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
18.47 4.8033 6.8 (0,0,2)
18.54 4.7867 1.4 (1,0,1)
18.54 4.7867 4.1 (1,0,0)
22.73 3.9128 1.0 (1,0,2)
29.44 3.0337 33.1 (1,0,3)
31.60 2.8310 52.6 (1,-1,1)
31.60 2.8310 17.5 (1,2,1)
32.79 2.7316 81.5 (2,1,0)
33.29 2.6911 75.6 (0,1,3)
34.32 2.6132 20.5 (1,-1,2)
34.32 2.6132 61.6 (1,-1,-1)
36.18 2.4826 24.7 (0,2,0)
36.35 2.4713 22.6 (2,0,1)
36.35 2.4713 22.6 (2,2,1)
37.45 2.4017 20.6 (0,0,4)
37.48 2.3996 100.0 (1,1,-3)
39.25 2.2955 4.9 (1,-1,3)
39.25 2.2955 4.9 (1,-1,-2)
40.92 2.2055 30.7 (0,2,-2)
40.92 2.2055 30.7 (0,2,2)
41.08 2.1975 96.3 (2,0,3)
41.08 2.1975 32.1 (2,2,3)
45.80 1.9811 2.4 (1,2,-3)
46.33 1.9598 14.4 (1,1,-4)
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Energy Properties

Formation Energy/atom
-0.11716
eV/atom
Energy/atom
-24.85930
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.8593
eV/atom
Volume/atom
22.65
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
96.844
GPa
GVRH
47.291
GPa
Young's Modulus E
122.013
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.048
Vickers Hardness Est.
5.252
GPa
Ductility
Brittle
Anisotropy
0.191
Lame λ
65.317
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Binary Alloy
Matrix Element
Sn · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1910
Homogeneous Poisson ν
0.2900
Debye Temperature
284.0
K
Sound Velocity
2,700.2
m/s
Homogeneity
0.2900

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1046
Reference Citation

The crystal structure and related material properties of NbSn2 were obtained from the Materials Project database (MP-ID: mp-1046, 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_NbSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69847959
_cell_length_b   5.72465246
_cell_length_c   10.02023004
_cell_angle_alpha   81.86394816
_cell_angle_beta   73.48007947
_cell_angle_gamma   60.15113332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSn2
_chemical_formula_sum   'Nb4 Sn8'
_cell_volume   271.81163289
_cell_formula_units_Z   4
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  0.00190591  0.25000000  0.99618819  1.0
  Nb  Nb1  1  0.74809409  0.25000000  0.50381181  1.0
  Nb  Nb2  1  0.99809409  0.75000000  0.00381181  1.0
  Nb  Nb3  1  0.25190591  0.75000000  0.49618819  1.0
  Sn  Sn4  1  0.04316711  0.91366678  0.25000000  1.0
  Sn  Sn5  1  0.70683289  0.58633322  0.25000000  1.0
  Sn  Sn6  1  0.95683289  0.08633322  0.75000000  1.0
  Sn  Sn7  1  0.29316711  0.41366678  0.75000000  1.0
  Sn  Sn8  1  0.29207511  0.25000000  0.41585078  1.0
  Sn  Sn9  1  0.45792489  0.25000000  0.08414922  1.0
  Sn  Sn10  1  0.70792489  0.75000000  0.58414922  1.0
  Sn  Sn11  1  0.54207511  0.75000000  0.91585078  1.0
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