CsKICl

弹性数据 ELA

MP-ID: mp-1002083 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsKICl

MP-ID

mp-1002083

Elements

Sites

Density

2.9680

g/cm³

Volume

187.07

Å³

Cell a

4.9911

Cell b

4.9911

Cell c

7.5094

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.77	4.9911	62.3	(1,0,0)
23.70	3.7547	58.7	(0,0,2)
25.23	3.5293	100.0	(1,1,0)
29.78	3.0005	36.5	(1,0,2)
34.89	2.5716	83.4	(1,1,2)
35.99	2.4956	38.2	(2,0,0)
40.41	2.2321	16.4	(2,1,0)
43.55	2.0784	43.7	(2,0,2)
47.38	1.9187	21.1	(2,1,2)
48.49	1.8774	7.9	(0,0,4)
51.81	1.7646	12.9	(2,2,0)
52.05	1.7572	8.1	(1,0,4)
55.21	1.6637	3.4	(3,0,0)
55.44	1.6575	20.9	(1,1,4)
57.73	1.5970	18.4	(2,2,2)
58.48	1.5783	17.7	(3,1,0)
60.91	1.5211	5.1	(3,0,2)
61.84	1.5002	14.9	(2,0,4)
63.99	1.4550	26.9	(3,1,2)
64.90	1.4367	8.6	(2,1,4)
67.68	1.3843	3.8	(3,2,0)
72.82	1.2988	6.2	(3,2,2)
73.68	1.2858	8.9	(2,2,4)
76.04	1.2516	2.0	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.83144

eV/atom

Energy/atom

-3.18441

eV/atom

Energy above Hull

0.1570

eV/atom

Uncorrected Energy

-3.0309

eV/atom

Volume/atom

46.77

Å³

c/a Ratio

1.5046

Electronic Properties

Metallic

Non-metal

Band Gap

4.100

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

10.751

GPa

G_VRH

5.533

GPa

Young's Modulus E

14.168

GPa

Poisson Ratio ν

0.280

Pugh Ratio K/G

1.943

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.588

Lame λ

7.062

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5880

Homogeneous Poisson ν

0.2800

Homogeneity

0.2800

Related Tasks

Related computation task IDs (5)

aaadoqax aaadwblk aaaeacyo aaaepbdw aaafboii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1002083

Reference Citation

The crystal structure and related material properties of CsKICl were obtained from the Materials Project database (MP-ID: mp-1002083, 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_CsKICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99111300
_cell_length_b   4.99111300
_cell_length_c   7.50941900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsKICl
_chemical_formula_sum   'Cs1 K1 I1 Cl1'
_cell_volume   187.06870602
_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
  Cs  Cs0  1  0.50000000  0.50000000  0.50000000  1.0
  K  K1  1  0.00000000  0.00000000  0.00000000  1.0
  I  I2  1  0.50000000  0.50000000  0.00000000  1.0
  Cl  Cl3  1  0.00000000  0.00000000  0.50000000  1.0

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