NaLuS2

Elasticity Data ELA

MP-ID: mp-9035 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaLuS2

MP-ID

mp-9035

Elements

Sites

Density

5.0718

g/cm³

Volume

85.81

Å³

Cell a

3.8755

Cell b

3.8755

Cell c

6.9662

α Angle

73.85

β Angle

73.85

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
13.42	6.5971	100.0	(0,0,1)
26.94	3.3090	32.4	(1,0,0)
26.94	3.3090	16.2	(1,1,1)
27.03	3.2986	13.5	(0,0,2)
28.07	3.1784	23.5	(1,0,1)
28.07	3.1784	11.8	(1,1,0)
32.23	2.7775	68.2	(1,0,-1)
32.23	2.7775	34.1	(1,1,2)
35.05	2.5599	13.4	(1,0,2)
35.05	2.5599	6.7	(1,1,-1)
41.04	2.1990	3.6	(0,0,3)
41.77	2.1623	14.5	(1,0,-2)
41.77	2.1623	7.3	(1,1,3)
45.55	1.9914	24.5	(1,0,3)
45.55	1.9914	12.2	(1,1,-2)
46.89	1.9377	11.8	(1,-1,0)
46.89	1.9377	23.5	(2,1,1)
49.00	1.8592	7.9	(1,-1,1)
49.00	1.8592	15.7	(2,1,0)
53.77	1.7048	4.9	(1,0,-3)
53.77	1.7048	2.4	(1,1,4)
54.91	1.6721	4.7	(2,0,1)
54.91	1.6721	2.4	(2,2,1)
54.96	1.6708	4.2	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.13275

eV/atom

Energy/atom

-16.56078

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5608

eV/atom

Volume/atom

21.45

Å³

c/a Ratio

1.7975

Electronic Properties

Metallic

Non-metal

Band Gap

2.397

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

48.095

GPa

G_VRH

30.181

GPa

Young's Modulus E

74.880

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.594

Vickers Hardness Est.

5.510

GPa

Ductility

Ductile

Anisotropy

0.522

Lame λ

27.974

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

0.5220

Homogeneous Poisson ν

0.2410

Debye Temperature

418.3

Sound Velocity

2,705.2

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (6)

aaacinjo aaadsyur aaaegxxl aaaeuqqd aaafjgmm aaagbnrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9035

Reference Citation

The crystal structure and related material properties of NaLuS2 were obtained from the Materials Project database (MP-ID: mp-9035, 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_NaLuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87546020
_cell_length_b   3.87546020
_cell_length_c   6.96622142
_cell_angle_alpha   73.84953568
_cell_angle_beta   73.84953568
_cell_angle_gamma   60.00002999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLuS2
_chemical_formula_sum   'Na1 Lu1 S2'
_cell_volume   85.80863150
_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  0.00000000  0.00000000  -0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.24128447  0.24128447  0.27614858  1.0
  S  S3  1  0.75871553  0.75871553  0.72385142  1.0

Get direct link