NaCSN

Elasticity Data ELA

MP-ID: mp-6633 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NaCSN

MP-ID

mp-6633

Elements

Sites

Density

1.7993

g/cm³

Volume

299.28

Å³

Cell a

3.9948

Cell b

5.6123

Cell c

13.3489

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
13.27	6.6745	4.4	(0,0,2)
17.14	5.1737	2.7	(0,1,1)
20.68	4.2956	1.9	(0,1,2)
25.55	3.4867	19.5	(0,1,3)
25.99	3.4277	20.5	(1,0,2)
26.71	3.3372	21.7	(0,0,4)
27.40	3.2545	3.7	(1,1,0)
28.22	3.1619	100.0	(1,1,1)
30.56	2.9253	33.8	(1,1,2)
31.18	2.8684	21.1	(0,1,4)
31.89	2.8062	1.7	(0,2,0)
32.61	2.7461	4.6	(0,2,1)
34.13	2.6269	5.8	(1,1,3)
34.68	2.5868	1.0	(0,2,2)
35.04	2.5611	14.1	(1,0,4)
37.30	2.4109	23.6	(0,1,5)
37.91	2.3736	10.4	(0,2,3)
38.64	2.3300	7.0	(1,1,4)
39.83	2.2630	16.2	(1,2,1)
41.59	2.1713	6.9	(1,2,2)
42.07	2.1478	1.5	(0,2,4)
43.86	2.0641	7.0	(1,1,5)
44.40	2.0406	12.8	(1,2,3)
45.41	1.9974	23.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.46064

eV/atom

Energy/atom

-8.12919

eV/atom

Energy above Hull

0.0415

eV/atom

Uncorrected Energy

-8.1292

eV/atom

Volume/atom

18.71

Å³

c/a Ratio

3.3416

Electronic Properties

Metallic

Non-metal

Band Gap

4.183

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

18.759

GPa

G_VRH

8.919

GPa

Young's Modulus E

23.097

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.103

Vickers Hardness Est.

0.014

GPa

Ductility

Brittle

Anisotropy

0.422

Lame λ

12.813

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4220

Homogeneous Poisson ν

0.2950

Debye Temperature

278.7

Sound Velocity

2,485.2

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadjpoa aaadmybb aaadqykx aaaetwqg aaahilxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6633

Reference Citation

The crystal structure and related material properties of NaCSN were obtained from the Materials Project database (MP-ID: mp-6633, 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

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Raw CIF Data

# generated using pymatgen
data_NaCSN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99475581
_cell_length_b   5.61232078
_cell_length_c   13.34892773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCSN
_chemical_formula_sum   'Na4 C4 S4 N4'
_cell_volume   299.28097127
_cell_formula_units_Z   4
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  0.25000000  0.56630890  0.89573438  1.0
  Na  Na1  1  0.75000000  0.06630890  0.60426562  1.0
  Na  Na2  1  0.75000000  0.43369110  0.10426562  1.0
  Na  Na3  1  0.25000000  0.93369110  0.39573438  1.0
  C  C4  1  0.25000000  0.86979300  0.11689375  1.0
  C  C5  1  0.75000000  0.36979300  0.38310625  1.0
  C  C6  1  0.25000000  0.63020700  0.61689375  1.0
  C  C7  1  0.75000000  0.13020700  0.88310625  1.0
  S  S8  1  0.25000000  0.10718752  0.18620104  1.0
  S  S9  1  0.75000000  0.89281248  0.81379896  1.0
  S  S10  1  0.75000000  0.60718752  0.31379896  1.0
  S  S11  1  0.25000000  0.39281248  0.68620104  1.0
  N  N12  1  0.75000000  0.30574198  0.93218979  1.0
  N  N13  1  0.25000000  0.80574198  0.56781021  1.0
  N  N14  1  0.25000000  0.69425802  0.06781021  1.0
  N  N15  1  0.75000000  0.19425802  0.43218979  1.0

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