CsNaICl

Elasticity Data ELA

MP-ID: mp-1021431 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsNaICl

MP-ID

mp-1021431

Elements

Sites

Density

3.0680

g/cm³

Volume

172.25

Å³

Cell a

4.7678

Cell b

4.7678

Cell c

7.5776

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
11.68	7.5776	1.1	(0,0,1)
18.61	4.7678	85.5	(1,0,0)
23.48	3.7888	67.6	(0,0,2)
26.44	3.3714	100.0	(1,1,0)
30.13	2.9663	53.1	(1,0,2)
35.65	2.5186	89.1	(1,1,2)
37.74	2.3839	37.9	(2,0,0)
42.39	2.1322	21.1	(2,1,0)
44.92	2.0177	45.4	(2,0,2)
48.03	1.8944	9.3	(0,0,4)
49.02	1.8582	27.9	(2,1,2)
51.94	1.7605	11.8	(1,0,4)
54.43	1.6857	12.7	(2,2,0)
55.65	1.6515	23.7	(1,1,4)
58.03	1.5893	4.3	(3,0,0)
60.07	1.5401	18.7	(2,2,2)
61.50	1.5077	17.4	(3,1,0)
62.64	1.4831	16.5	(2,0,4)
63.47	1.4656	6.6	(3,0,2)
65.96	1.4162	11.8	(2,1,4)
66.78	1.4009	27.1	(3,1,2)
71.32	1.3224	4.7	(3,2,0)
75.24	1.2629	2.4	(0,0,6)
75.49	1.2593	9.5	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.67598

eV/atom

Energy/atom

-3.08155

eV/atom

Energy above Hull

0.2386

eV/atom

Uncorrected Energy

-2.9281

eV/atom

Volume/atom

43.06

Å³

c/a Ratio

1.5893

Electronic Properties

Metallic

Non-metal

Band Gap

3.512

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

11.698

GPa

G_VRH

5.876

GPa

Young's Modulus E

15.100

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.991

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.914

Lame λ

7.781

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.9140

Homogeneous Poisson ν

0.2850

Debye Temperature

314.6

Sound Velocity

1,542.9

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (5)

aaadcbne aaadomxg aaadutva aaaeoymk aaafblop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021431

Reference Citation

The crystal structure and related material properties of CsNaICl were obtained from the Materials Project database (MP-ID: mp-1021431, 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_CsNaICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76782700
_cell_length_b   4.76782700
_cell_length_c   7.57756800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNaICl
_chemical_formula_sum   'Cs1 Na1 I1 Cl1'
_cell_volume   172.25459656
_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
  Na  Na1  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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