Navigation

HEAS Data Platform · Materials Science Database

TmSi3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980646 · Space group: Pm-3m (#221)

Basic Information

Formula
TmSi3
MP-ID
mp-980646
Elements
2
Sites
4
Density
6.0778
g/cm³
Volume
69.18
ų
Cell a
4.1051
Å
Cell b
4.1051
Å
Cell c
4.1051
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 13)
2θd (Å)Ihkl
21.65 4.1051 92.5 (1,0,0)
30.80 2.9027 78.7 (1,1,0)
37.96 2.3701 100.0 (1,1,1)
44.12 2.0525 48.8 (2,0,0)
49.66 1.8358 43.0 (2,1,0)
54.78 1.6759 32.2 (2,1,1)
64.17 1.4514 31.9 (2,2,0)
68.58 1.3684 20.5 (2,2,1)
72.86 1.2981 13.8 (3,1,0)
77.05 1.2377 38.1 (3,1,1)
81.17 1.1850 11.2 (2,2,2)
85.24 1.1385 9.3 (3,2,0)
89.28 1.0971 17.1 (3,2,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.21722
eV/atom
Energy/atom
-15.57781
eV/atom
Energy above Hull
0.2437
eV/atom
Uncorrected Energy
-5.3885
eV/atom
Volume/atom
17.29
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0034
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

KVRH
89.137
GPa
GVRH
32.813
GPa
Young's Modulus E
87.680
GPa
Poisson Ratio ν
0.336
Pugh Ratio K/G
2.717
Vickers Hardness Est.
1.788
GPa
Ductility
Brittle
Anisotropy
1.945
Lame λ
67.262
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.479
Family
Binary Alloy
Matrix Element
Si · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.9450
Homogeneous Poisson ν
0.3360
Debye Temperature
433.1
K
Sound Velocity
2,607.5
m/s
Homogeneity
0.3360

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-980646
Reference Citation

The crystal structure and related material properties of TmSi3 were obtained from the Materials Project database (MP-ID: mp-980646, 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_TmSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10504600
_cell_length_b   4.10504600
_cell_length_c   4.10504600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSi3
_chemical_formula_sum   'Tm1 Si3'
_cell_volume   69.17578309
_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
  Tm  Tm0  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si2  1  0.00000000  0.50000000  0.00000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.50000000  1.0
Get direct link