CsCd(NO2)3

Elasticity Data ELA

MP-ID: mp-6628 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CsCd(NO2)3

MP-ID

mp-6628

Elements

Sites

Density

3.6539

g/cm³

Volume

174.21

Å³

Cell a

5.5851

Cell b

5.5851

Cell c

5.5851

α Angle

90.31

β Angle

90.31

γ Angle

90.31

Space Group

Point Group

Crystal System

Trigonal

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
15.87	5.5849	4.4	(1,0,0)
22.45	3.9599	100.0	(1,0,-1)
22.58	3.9384	29.7	(1,1,0)
22.58	3.9384	59.5	(1,0,1)
27.61	3.2303	12.6	(1,1,-1)
27.82	3.2070	9.0	(1,1,1)
32.05	2.7925	96.0	(2,0,0)
35.88	2.5031	6.6	(2,0,-1)
36.04	2.4922	11.5	(2,1,0)
39.41	2.2863	34.1	(2,-1,-1)
39.49	2.2821	23.4	(2,1,-1)
39.49	2.2821	46.8	(2,-1,1)
39.71	2.2698	27.6	(2,1,1)
45.83	1.9800	23.2	(2,0,-2)
46.09	1.9692	19.7	(2,2,0)
48.93	1.8616	1.1	(2,2,-1)
48.93	1.8616	4.0	(3,0,0)
49.18	1.8527	4.6	(2,2,1)
51.67	1.7690	16.4	(3,0,-1)
51.67	1.7690	8.2	(3,-1,0)
51.85	1.7632	7.0	(3,1,0)
51.85	1.7632	14.0	(3,0,1)
54.46	1.6848	1.1	(3,1,-1)
54.46	1.6848	2.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-1.03401

eV/atom

Energy/atom

-6.17679

eV/atom

Energy above Hull

0.0807

eV/atom

Uncorrected Energy

-5.8021

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.396

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

27.837

GPa

G_VRH

12.769

GPa

Young's Modulus E

33.227

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.180

Vickers Hardness Est.

0.566

GPa

Ductility

Brittle

Anisotropy

0.192

Lame λ

19.324

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.273

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1920

Homogeneous Poisson ν

0.3010

Debye Temperature

335.1

Sound Velocity

2,088.4

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (6)

aaabntuk aaaclsgq aaaddcro aaadslym aaaenrca aaafsklz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6628

Reference Citation

The crystal structure and related material properties of CsCd(NO2)3 were obtained from the Materials Project database (MP-ID: mp-6628, 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_CsCd(NO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58508289
_cell_length_b   5.58508289
_cell_length_c   5.58508276
_cell_angle_alpha   90.31035452
_cell_angle_beta   90.31035452
_cell_angle_gamma   90.31034134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCd(NO2)3
_chemical_formula_sum   'Cs1 Cd1 N3 O6'
_cell_volume   174.20863418
_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  0.44527000  0.44527000  0.44527000  1.0
  Cd  Cd1  1  0.98025600  0.98025600  0.98025600  1.0
  N  N2  1  0.52675200  0.95781400  0.93229400  1.0
  N  N3  1  0.95781400  0.93229400  0.52675200  1.0
  N  N4  1  0.93229400  0.52675200  0.95781400  1.0
  O  O5  1  0.75919000  0.93442400  0.42177400  1.0
  O  O6  1  0.42177400  0.75919000  0.93442400  1.0
  O  O7  1  0.93575900  0.39401300  0.14192200  1.0
  O  O8  1  0.14192200  0.93575900  0.39401300  1.0
  O  O9  1  0.39401300  0.14192200  0.93575900  1.0
  O  O10  1  0.93442400  0.42177400  0.75919000  1.0

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