NaTmS2

Elasticity Data ELA

MP-ID: mp-9076 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaTmS2

MP-ID

mp-9076

Elements

Sites

Density

4.8645

g/cm³

Volume

87.41

Å³

Cell a

6.9741

Cell b

6.9741

Cell c

6.9741

α Angle

32.57

β Angle

32.57

γ Angle

32.57

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.42	6.5984	100.0	(1,1,1)
26.70	3.3385	49.8	(1,0,0)
27.03	3.2992	13.3	(2,2,2)
27.84	3.2046	35.6	(1,1,0)
32.02	2.7951	35.9	(1,1,2)
32.02	2.7951	71.8	(2,1,1)
34.86	2.5737	20.6	(2,2,1)
41.04	2.1995	3.6	(3,3,3)
41.60	2.1708	7.3	(2,2,3)
41.60	2.1708	14.6	(3,2,2)
45.39	1.9980	25.6	(3,2,3)
45.39	1.9980	12.8	(3,3,2)
46.44	1.9555	37.4	(1,0,-1)
48.56	1.8749	24.1	(2,1,0)
53.63	1.7091	2.4	(3,3,4)
53.63	1.7090	4.8	(4,3,3)
54.37	1.6873	7.3	(1,1,-1)
54.55	1.6822	4.3	(2,1,3)
54.55	1.6822	8.6	(3,2,1)
55.01	1.6693	6.0	(2,0,0)
55.72	1.6496	6.5	(4,4,4)
57.52	1.6023	12.8	(2,0,2)
57.52	1.6023	6.4	(2,2,0)
58.04	1.5892	6.3	(4,3,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.13907

eV/atom

Energy/atom

-15.82739

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8274

eV/atom

Volume/atom

21.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.361

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

47.536

GPa

G_VRH

28.714

GPa

Young's Modulus E

71.704

GPa

Poisson Ratio ν

0.249

Pugh Ratio K/G

1.655

Vickers Hardness Est.

4.904

GPa

Ductility

Ductile

Anisotropy

0.535

Lame λ

28.393

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5350

Homogeneous Poisson ν

0.2490

Debye Temperature

411.3

Sound Velocity

2,696.8

m/s

Homogeneity

0.2490

Related Tasks

Related computation task IDs (6)

aaadmwkx aaaeimaq aaaemzpe aaafanaj aaafbwjp aaagbmpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9076

Reference Citation

The crystal structure and related material properties of NaTmS2 were obtained from the Materials Project database (MP-ID: mp-9076, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaTmS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97407876
_cell_length_b   6.97407876
_cell_length_c   6.97407958
_cell_angle_alpha   32.56747401
_cell_angle_beta   32.56747401
_cell_angle_gamma   32.56747490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTmS2
_chemical_formula_sum   'Na1 Tm1 S2'
_cell_volume   87.40629991
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.00000000  0.00000000  -0.00000000  1.0
  S  S2  1  0.25820272  0.25820272  0.25820272  1.0
  S  S3  1  0.74179728  0.74179728  0.74179728  1.0

Get direct link