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ThNiSn

Elasticity Data ELA

MP-ID: mp-22786 · Space group: F-43m (#216)

Basic Information

Formula
ThNiSn
MP-ID
mp-22786
Elements
3
Sites
3
Density
9.6290
g/cm³
Volume
70.61
ų
Cell a
4.6394
Å
Cell b
4.6394
Å
Cell c
4.6394
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic 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
23.49 3.7880 6.3 (0,0,1)
23.49 3.7880 18.9 (1,0,0)
27.18 3.2805 69.7 (1,1,0)
38.82 2.3197 20.0 (1,0,-1)
38.82 2.3197 100.0 (1,-1,0)
45.87 1.9782 3.2 (1,1,-1)
45.87 1.9782 9.7 (1,-1,1)
48.04 1.8940 15.6 (2,0,0)
48.04 1.8940 5.2 (0,2,0)
56.07 1.6403 6.9 (2,2,0)
56.07 1.6403 13.9 (2,0,2)
61.62 1.5052 1.3 (2,0,-1)
61.62 1.5052 4.0 (3,1,1)
63.40 1.4671 7.1 (2,1,-1)
63.40 1.4671 19.0 (3,2,1)
63.40 1.4671 2.4 (1,3,2)
70.29 1.3393 10.7 (1,1,-2)
70.29 1.3393 21.4 (3,0,1)
70.29 1.3393 10.7 (1,-2,1)
75.26 1.2627 1.7 (3,0,0)
75.26 1.2627 1.7 (3,1,3)
83.32 1.1598 2.3 (2,0,-2)
83.32 1.1598 4.6 (0,2,-2)
83.32 1.1598 6.9 (2,4,2)
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Energy Properties

Formation Energy/atom
-0.68939
eV/atom
Energy/atom
-6.42391
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.4682
eV/atom
Volume/atom
23.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.268
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

KVRH
98.700
GPa
GVRH
48.922
GPa
Young's Modulus E
125.955
GPa
Poisson Ratio ν
0.287
Pugh Ratio K/G
2.017
Vickers Hardness Est.
5.566
GPa
Ductility
Brittle
Anisotropy
1.033
Lame λ
66.085
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0330
Homogeneous Poisson ν
0.2870
Debye Temperature
345.0
K
Sound Velocity
2,513.7
m/s
Homogeneity
0.2870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22786
Reference Citation

The crystal structure and related material properties of ThNiSn were obtained from the Materials Project database (MP-ID: mp-22786, 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_ThNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63935473
_cell_length_b   4.63935427
_cell_length_c   4.63935458
_cell_angle_alpha   60.00000510
_cell_angle_beta   60.00000846
_cell_angle_gamma   59.99999812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNiSn
_chemical_formula_sum   'Th1 Ni1 Sn1'
_cell_volume   70.60862014
_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
  Th  Th0  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni1  1  -0.00000000  -0.00000000  0.00000000  1.0
  Sn  Sn2  1  0.25000000  0.25000000  0.25000000  1.0
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