KHS

Elasticity Data ELA

MP-ID: mp-634676 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

KHS

MP-ID

mp-634676

Elements

Sites

Density

1.7228

g/cm³

Volume

139.13

Å³

Cell a

4.3657

Cell b

4.9275

Cell c

6.5912

α Angle

90.00

β Angle

101.12

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
27.58	3.2337	49.4	(0,0,2)
27.59	3.2329	100.0	(1,1,0)
29.03	3.0763	1.3	(1,1,-1)
33.14	2.7035	1.3	(0,1,2)
36.32	2.4733	45.1	(1,1,-2)
36.47	2.4637	23.1	(0,2,0)
42.19	2.1419	13.1	(2,0,0)
42.31	2.1362	26.6	(1,1,2)
46.10	1.9690	9.7	(2,0,-2)
46.33	1.9598	20.2	(0,2,2)
55.87	1.6456	5.5	(2,0,2)
56.95	1.6169	4.8	(0,0,4)
56.97	1.6164	9.9	(2,2,0)
60.15	1.5384	7.8	(1,1,-4)
60.16	1.5382	8.1	(2,2,-2)
60.35	1.5336	8.5	(1,3,0)
65.25	1.4298	2.9	(2,0,-4)
65.54	1.4243	6.5	(1,3,-2)
68.40	1.3715	5.4	(3,1,0)
68.57	1.3686	5.5	(1,1,4)
68.58	1.3684	5.7	(2,2,2)
69.29	1.3561	4.8	(3,1,-2)
69.54	1.3518	5.1	(0,2,4)
69.64	1.3501	5.3	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.90510

eV/atom

Energy/atom

-6.74091

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.7409

eV/atom

Volume/atom

23.19

Å³

c/a Ratio

1.5098

Electronic Properties

Metallic

Non-metal

Band Gap

3.236

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

14.213

GPa

G_VRH

8.001

GPa

Young's Modulus E

20.211

GPa

Poisson Ratio ν

0.263

Pugh Ratio K/G

1.776

Vickers Hardness Est.

0.447

GPa

Ductility

Brittle

Anisotropy

1.007

Lame λ

8.879

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 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

1.0070

Homogeneous Poisson ν

0.2630

Debye Temperature

327.8

Sound Velocity

2,396.2

m/s

Homogeneity

0.2630

Related Tasks

Related computation task IDs (6)

aaacmxxf aaadmihg aaaemcqf aaaenbvi aaafaadr aaafjgny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634676

Reference Citation

The crystal structure and related material properties of KHS were obtained from the Materials Project database (MP-ID: mp-634676, 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_KHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36570526
_cell_length_b   4.92747720
_cell_length_c   6.59116451
_cell_angle_alpha   90.00000000
_cell_angle_beta   101.11741653
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHS
_chemical_formula_sum   'K2 H2 S2'
_cell_volume   139.12776797
_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
  K  K0  1  0.23268120  0.25000000  0.76201090  1.0
  K  K1  1  0.76731880  0.75000000  0.23798910  1.0
  H  H2  1  0.52950832  0.25000000  0.39552653  1.0
  H  H3  1  0.47049168  0.75000000  0.60447347  1.0
  S  S4  1  0.25953143  0.25000000  0.25761832  1.0
  S  S5  1  0.74046857  0.75000000  0.74238168  1.0

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