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Tm3Si

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979933 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Tm3Si
MP-ID
mp-979933
Elements
2
Sites
8
Density
9.3532
g/cm³
Volume
189.93
ų
Cell a
6.5182
Å
Cell b
6.5182
Å
Cell c
5.1618
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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)
2θd (Å)Ihkl
15.70 5.6449 3.0 (1,0,-1,0)
23.35 3.8093 27.3 (1,0,-1,1)
27.37 3.2591 3.0 (1,1,-2,0)
27.37 3.2591 6.0 (2,-1,-1,0)
31.70 2.8225 23.9 (2,0,-2,0)
34.76 2.5809 25.4 (0,0,0,2)
36.28 2.4764 100.0 (2,0,-2,1)
42.36 2.1336 4.9 (3,-1,-2,0)
44.79 2.0233 5.0 (2,-1,-1,2)
46.03 1.9718 3.7 (3,-1,-2,1)
47.75 1.9047 15.4 (2,0,-2,2)
48.37 1.8816 2.2 (3,0,-3,0)
51.71 1.7678 1.1 (3,0,-3,1)
55.86 1.6458 1.8 (1,0,-1,3)
55.91 1.6444 4.4 (3,-1,-2,2)
56.47 1.6296 18.0 (4,-2,-2,0)
60.93 1.5205 2.2 (3,0,-3,2)
61.94 1.4982 3.2 (4,-1,-3,1)
63.30 1.4691 19.9 (2,0,-2,3)
66.22 1.4112 2.7 (4,0,-4,0)
68.04 1.3779 20.7 (4,-2,-2,2)
68.99 1.3613 14.7 (4,0,-4,1)
70.28 1.3393 1.1 (3,-1,-2,3)
73.37 1.2904 2.9 (0,0,0,4)
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Energy Properties

Formation Energy/atom
-0.29562
eV/atom
Energy/atom
-28.82984
eV/atom
Energy above Hull
0.2306
eV/atom
Uncorrected Energy
-4.9514
eV/atom
Volume/atom
23.74
ų
c/a Ratio
0.7919

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0120
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

KVRH
59.796
GPa
GVRH
24.042
GPa
Young's Modulus E
63.602
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.487
Vickers Hardness Est.
1.425
GPa
Ductility
Brittle
Anisotropy
0.234
Lame λ
43.768
GPa

Feature Analysis

Composition Overview

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.568
Family
Binary Alloy
Matrix Element
Tm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2340
Homogeneous Poisson ν
0.3230
Debye Temperature
496.7
K
Sound Velocity
1,796.1
m/s
Homogeneity
0.3230

Related Tasks

Related computation task IDs (5)
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Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-979933
Reference Citation

The crystal structure and related material properties of Tm3Si were obtained from the Materials Project database (MP-ID: mp-979933, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Tm3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51818183
_cell_length_b   6.51818183
_cell_length_c   5.16177100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Si
_chemical_formula_sum   'Tm6 Si2'
_cell_volume   189.92507868
_cell_formula_units_Z   2
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  0.17444200  0.34888500  0.25000000  1.0
  Tm  Tm1  1  0.65111500  0.82555800  0.25000000  1.0
  Tm  Tm2  1  0.17444200  0.82555800  0.25000000  1.0
  Tm  Tm3  1  0.82555800  0.65111500  0.75000000  1.0
  Tm  Tm4  1  0.34888500  0.17444200  0.75000000  1.0
  Tm  Tm5  1  0.82555800  0.17444200  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0
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