KCSN

弹性数据 ELA

MP-ID: mp-6511 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

KCSN

MP-ID

mp-6511

Elements

Sites

Density

1.9329

g/cm³

Volume

333.95

Å³

Cell a

6.6513

Cell b

6.7009

Cell c

7.4928

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

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
18.80	4.7206	2.9	(1,1,0)
22.26	3.9940	1.2	(1,1,1)
23.75	3.7464	4.3	(0,0,2)
26.61	3.3505	7.9	(0,2,0)
26.81	3.3256	11.4	(2,0,0)
27.27	3.2700	12.2	(0,1,2)
29.38	3.0397	3.0	(2,0,1)
29.86	2.9923	16.4	(1,2,0)
30.00	2.9789	2.4	(2,1,0)
30.46	2.9346	100.0	(1,1,2)
32.21	2.7789	26.5	(1,2,1)
32.34	2.7682	24.5	(2,1,1)
35.96	2.4974	7.5	(0,2,2)
36.11	2.4871	13.5	(2,0,2)
38.13	2.3603	10.9	(2,2,0)
38.50	2.3380	2.3	(1,2,2)
38.61	2.3317	1.9	(2,1,2)
40.05	2.2513	1.3	(2,2,1)
40.38	2.2336	2.6	(0,3,0)
42.70	2.1174	5.6	(1,3,0)
42.97	2.1049	12.6	(3,1,0)
44.46	2.0376	1.9	(1,3,1)
45.42	1.9970	2.7	(2,2,2)
47.39	1.9185	4.0	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.53512

eV/atom

Energy/atom

-8.81719

eV/atom

Energy above Hull

0.0146

eV/atom

Uncorrected Energy

-8.8172

eV/atom

Volume/atom

20.87

Å³

c/a Ratio

1.1265

Electronic Properties

Metallic

Non-metal

Band Gap

4.117

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

15.519

GPa

G_VRH

8.426

GPa

Young's Modulus E

21.404

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.842

Vickers Hardness Est.

0.406

GPa

Ductility

Brittle

Anisotropy

1.346

Lame λ

9.902

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3460

Homogeneous Poisson ν

0.2700

Debye Temperature

298.2

Sound Velocity

2,323.5

m/s

Homogeneity

0.2700

Related Tasks

Related computation task IDs (5)

aaabnnsv aaadtgto aaaennas aaafsosc aaahilns

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6511

Reference Citation

The crystal structure and related material properties of KCSN were obtained from the Materials Project database (MP-ID: mp-6511, 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_KCSN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65125018
_cell_length_b   6.70091884
_cell_length_c   7.49282525
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCSN
_chemical_formula_sum   'K4 C4 S4 N4'
_cell_volume   333.95138207
_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
  K  K0  1  0.75000000  0.80443134  0.50000000  1.0
  K  K1  1  0.25000000  0.19556866  0.00000000  1.0
  K  K2  1  0.25000000  0.19556866  0.50000000  1.0
  K  K3  1  0.75000000  0.80443134  0.00000000  1.0
  C  C4  1  0.71172136  0.23159717  0.25000000  1.0
  C  C5  1  0.78827864  0.23159717  0.75000000  1.0
  C  C6  1  0.28827864  0.76840283  0.75000000  1.0
  C  C7  1  0.21172136  0.76840283  0.25000000  1.0
  S  S8  1  0.88961452  0.39717177  0.25000000  1.0
  S  S9  1  0.61038548  0.39717177  0.75000000  1.0
  S  S10  1  0.38961452  0.60282823  0.25000000  1.0
  S  S11  1  0.11038548  0.60282823  0.75000000  1.0
  N  N12  1  0.08207342  0.88985875  0.25000000  1.0
  N  N13  1  0.41792658  0.88985875  0.75000000  1.0
  N  N14  1  0.58207342  0.11014125  0.25000000  1.0
  N  N15  1  0.91792658  0.11014125  0.75000000  1.0

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