NaTbS2

弹性数据 ELA

MP-ID: mp-999126 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaTbS2

MP-ID

mp-999126

Elements

Sites

Density

4.4959

g/cm³

Volume

90.88

Å³

Cell a

3.9893

Cell b

3.9893

Cell c

6.9843

α Angle

73.41

β Angle

73.41

γ Angle

60.00

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
13.43	6.5936	100.0	(0,0,1)
26.18	3.4033	35.6	(0,1,0)
26.18	3.4033	17.8	(1,0,0)
27.05	3.2968	13.0	(0,0,2)
27.34	3.2616	12.2	(0,1,1)
27.34	3.2616	24.5	(1,1,0)
31.59	2.8321	40.5	(0,1,-1)
31.59	2.8321	40.5	(1,1,2)
31.59	2.8321	40.5	(1,0,-1)
34.47	2.6022	22.1	(1,0,2)
41.07	2.1979	3.9	(0,0,3)
41.27	2.1873	7.3	(0,1,-2)
41.27	2.1873	14.6	(1,1,3)
45.09	2.0107	42.9	(1,0,3)
45.47	1.9947	14.3	(1,2,1)
45.47	1.9947	28.7	(1,-1,0)
47.63	1.9092	12.7	(1,2,0)
47.63	1.9092	12.7	(1,-1,-1)
53.23	1.7209	2.6	(0,2,1)
53.23	1.7209	2.6	(2,2,1)
53.23	1.7209	2.6	(2,0,1)
53.37	1.7166	4.7	(0,1,-3)
53.37	1.7166	2.4	(1,0,-3)
53.71	1.7066	6.6	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.13194

eV/atom

Energy/atom

-14.84662

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8466

eV/atom

Volume/atom

22.72

Å³

c/a Ratio

1.7508

Electronic Properties

Metallic

Non-metal

Band Gap

2.278

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

44.885

GPa

G_VRH

27.446

GPa

Young's Modulus E

68.397

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.635

Vickers Hardness Est.

4.809

GPa

Ductility

Ductile

Anisotropy

0.523

Lame λ

26.588

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5230

Homogeneous Poisson ν

0.2460

Debye Temperature

407.3

Sound Velocity

2,741.7

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (6)

aaacisof aaaegwvi aaaenbwe aaafawth aaafjifa aaagbnxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999126

Reference Citation

The crystal structure and related material properties of NaTbS2 were obtained from the Materials Project database (MP-ID: mp-999126, 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_NaTbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98929541
_cell_length_b   3.98929677
_cell_length_c   6.98428361
_cell_angle_alpha   73.40582692
_cell_angle_beta   73.40581990
_cell_angle_gamma   59.99999712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTbS2
_chemical_formula_sum   'Na1 Tb1 S2'
_cell_volume   90.87509928
_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
  Tb  Tb1  1  0.00000000  0.00000000  -0.00000000  1.0
  S  S2  1  0.74324870  0.74324870  0.77025389  1.0
  S  S3  1  0.25675130  0.25675130  0.22974611  1.0

Get direct link