NaHS

Elasticity Data ELA

MP-ID: mp-634657 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

NaHS

MP-ID

mp-634657

Elements

Sites

Density

1.8355

g/cm³

Volume

101.44

Å³

Cell a

3.9081

Cell b

4.4528

Cell c

5.9126

α Angle

90.00

β Angle

99.63

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
25.17	3.5385	6.3	(0,1,1)
25.49	3.4944	3.1	(1,0,-1)
30.67	2.9146	49.5	(0,0,2)
30.69	2.9136	100.0	(1,1,0)
40.52	2.2264	23.2	(0,2,0)
40.93	2.2048	43.2	(1,1,-2)
46.79	1.9415	27.1	(1,1,2)
47.18	1.9265	13.0	(2,0,0)
51.66	1.7693	19.8	(0,2,2)
52.36	1.7472	9.0	(2,0,-2)
62.03	1.4961	5.7	(2,0,2)
63.88	1.4573	4.6	(0,0,4)
63.90	1.4568	9.7	(2,2,0)
67.64	1.3851	8.3	(1,3,0)
68.21	1.3748	7.3	(1,1,-4)
68.23	1.3745	7.6	(2,2,-2)
73.99	1.2812	6.3	(1,3,-2)
74.83	1.2689	2.7	(2,0,-4)
76.73	1.2420	5.6	(1,1,4)
76.75	1.2418	5.8	(2,2,2)
77.32	1.2340	5.5	(3,1,0)
78.17	1.2228	5.3	(1,3,2)
78.43	1.2193	4.9	(0,2,4)
79.29	1.2082	4.6	(3,1,-2)

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Energy Properties

Formation Energy/atom

-0.81036

eV/atom

Energy/atom

-5.82814

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8281

eV/atom

Volume/atom

16.91

Å³

c/a Ratio

1.5129

Electronic Properties

Metallic

Non-metal

Band Gap

3.164

Direct Gap

Yes

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

21.406

GPa

G_VRH

10.172

GPa

Young's Modulus E

26.343

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.104

Vickers Hardness Est.

0.253

GPa

Ductility

Brittle

Anisotropy

0.786

Lame λ

14.625

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7860

Homogeneous Poisson ν

0.2950

Debye Temperature

306.6

Sound Velocity

2,627.8

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (7)

aaabqpnz aaacmwlu aaaelzuj aaaemyxb aaafacup aaafssfm aaagbmpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634657

Reference Citation

The crystal structure and related material properties of NaHS were obtained from the Materials Project database (MP-ID: mp-634657, 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_NaHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90804851
_cell_length_b   4.45281087
_cell_length_c   5.91257147
_cell_angle_alpha   90.00000000
_cell_angle_beta   99.63077425
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHS
_chemical_formula_sum   'Na2 H2 S2'
_cell_volume   101.43930152
_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
  Na  Na0  1  0.23520620  0.25000000  0.76626308  1.0
  Na  Na1  1  0.76479380  0.75000000  0.23373692  1.0
  H  H2  1  0.54868199  0.25000000  0.39581207  1.0
  H  H3  1  0.45131901  0.75000000  0.60418793  1.0
  S  S4  1  0.24345299  0.25000000  0.25218448  1.0
  S  S5  1  0.75654701  0.75000000  0.74781552  1.0

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