SmTm3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979026 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmTm3

MP-ID

mp-979026

Elements

Sites

Density

8.7134

g/cm³

Volume

250.48

Å³

Cell a

7.2085

Cell b

7.2085

Cell c

5.5660

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.60	3.1214	12.0	(2,0,-2,0)
28.60	3.1214	12.0	(0,2,-2,0)
28.60	3.1214	12.0	(2,-2,0,0)
32.16	2.7830	35.4	(0,0,0,2)
32.90	2.7225	100.0	(2,0,-2,1)
32.90	2.7225	50.0	(2,-2,0,1)
43.57	2.0773	15.4	(2,0,-2,2)
43.57	2.0773	7.7	(2,-2,0,2)
50.65	1.8021	10.0	(2,2,-4,0)
50.65	1.8021	10.0	(4,-2,-2,0)
50.65	1.8021	10.0	(2,-4,2,0)
57.81	1.5949	20.2	(2,0,-2,3)
57.81	1.5949	10.1	(2,-2,0,3)
59.20	1.5607	1.6	(4,0,-4,0)
59.20	1.5607	1.6	(0,4,-4,0)
59.20	1.5607	1.6	(4,-4,0,0)
61.28	1.5127	11.3	(2,2,-4,2)
61.28	1.5127	22.5	(4,-2,-2,2)
61.73	1.5027	8.3	(4,0,-4,1)
61.73	1.5027	8.3	(0,4,-4,1)
61.73	1.5027	8.3	(4,-4,0,1)
67.29	1.3915	4.3	(0,0,0,4)
68.99	1.3613	2.0	(4,0,-4,2)
68.99	1.3613	2.0	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.00836

eV/atom

Energy/atom

-33.76566

eV/atom

Energy above Hull

0.0084

eV/atom

Uncorrected Energy

-33.7657

eV/atom

Volume/atom

31.31

Å³

c/a Ratio

0.7721

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

41.991

GPa

G_VRH

26.898

GPa

Young's Modulus E

66.496

GPa

Poisson Ratio ν

0.236

Pugh Ratio K/G

1.561

Vickers Hardness Est.

5.149

GPa

Ductility

Ductile

Anisotropy

0.015

Lame λ

24.059

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Binary Alloy

Matrix Element

Tm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0150

Homogeneous Poisson ν

0.2360

Homogeneity

0.2360

Related Tasks

Related computation task IDs (5)

aaadqdjr aaadvdxs aaaemouz aaaepmlk aaafaynr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979026

Reference Citation

The crystal structure and related material properties of SmTm3 were obtained from the Materials Project database (MP-ID: mp-979026, 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…

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Raw CIF Data

# generated using pymatgen
data_SmTm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20851996
_cell_length_b   7.20851904
_cell_length_c   5.56600296
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99995954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTm3
_chemical_formula_sum   'Sm2 Tm6'
_cell_volume   250.47616032
_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
  Sm  Sm0  1  0.33333300  0.66666700  0.75000100  1.0
  Sm  Sm1  1  0.66666700  0.33333300  0.25000000  1.0
  Tm  Tm2  1  0.16475500  0.32950899  0.25000000  1.0
  Tm  Tm3  1  0.67049001  0.83524500  0.25000000  1.0
  Tm  Tm4  1  0.16475400  0.83524500  0.25000000  1.0
  Tm  Tm5  1  0.83524500  0.67049001  0.75000100  1.0
  Tm  Tm6  1  0.32950999  0.16475500  0.75000100  1.0
  Tm  Tm7  1  0.83524500  0.16475500  0.75000100  1.0

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