Rb2CN2

Elasticity Data ELA

MP-ID: mp-1029784 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Rb2CN2

MP-ID

mp-1029784

Elements

Sites

Density

3.3872

g/cm³

Volume

310.26

Å³

Cell a

7.0483

Cell b

5.9851

Cell c

10.6637

α Angle

62.16

β Angle

119.11

γ Angle

125.12

Space Group

C2/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
15.61	5.6753	2.7	(1,-1,-1)
21.33	4.1655	11.1	(1,0,1)
21.44	4.1451	11.9	(1,0,-2)
23.45	3.7931	32.9	(0,1,-1)
23.47	3.7904	34.1	(0,1,2)
29.32	3.0463	61.5	(2,-1,0)
29.49	3.0290	60.5	(2,-1,-3)
29.81	2.9972	100.0	(0,0,3)
29.98	2.9805	79.9	(1,1,0)
31.02	2.8826	20.8	(2,0,-1)
31.53	2.8377	51.5	(2,-2,-2)
33.89	2.6454	36.6	(1,-2,0)
33.98	2.6383	35.8	(1,-2,-3)
36.71	2.4478	5.0	(0,2,1)
39.29	2.2929	16.4	(3,-1,-2)
42.74	2.1156	27.8	(1,1,3)
42.83	2.1112	28.5	(1,1,-3)
43.45	2.0827	8.5	(2,0,2)
43.67	2.0726	7.5	(2,0,-4)
43.81	2.0665	19.7	(2,-2,1)
44.07	2.0548	19.8	(2,-2,-5)
47.97	1.8966	1.8	(0,2,-2)
48.00	1.8953	1.6	(2,-3,-1)
48.00	1.8952	2.2	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.57244

eV/atom

Energy/atom

-6.14616

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.0018

eV/atom

Volume/atom

20.68

Å³

c/a Ratio

1.5130

Electronic Properties

Metallic

Non-metal

Band Gap

2.823

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

25.925

GPa

G_VRH

11.927

GPa

Young's Modulus E

31.023

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.174

Vickers Hardness Est.

0.438

GPa

Ductility

Brittle

Anisotropy

1.337

Lame λ

17.974

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3370

Homogeneous Poisson ν

0.3010

Debye Temperature

395.5

Sound Velocity

2,096.1

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (7)

aaaclrhg aaadboap aaadpebn aaadvcmc aaaeknbh aaaepkco aaafbfqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029784

Reference Citation

The crystal structure and related material properties of Rb2CN2 were obtained from the Materials Project database (MP-ID: mp-1029784, 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_Rb2CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04825647
_cell_length_b   5.98513313
_cell_length_c   10.66368763
_cell_angle_alpha   62.15522331
_cell_angle_beta   119.10632147
_cell_angle_gamma   125.11796255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2CN2
_chemical_formula_sum   'Rb6 C3 N6'
_cell_volume   310.26169008
_cell_formula_units_Z   3
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
  Rb  Rb0  1  0.84325819  0.22134337  0.33426084  1.0
  Rb  Rb1  1  0.15674181  0.77865663  0.66573916  1.0
  Rb  Rb2  1  0.49026259  0.44504486  0.33241162  1.0
  Rb  Rb3  1  0.50973741  0.55495514  0.66758838  1.0
  Rb  Rb4  1  0.82354148  0.11179824  0.99916275  1.0
  Rb  Rb5  1  0.17645852  0.88820176  0.00083725  1.0
  C  C6  1  0.50000000  0.50000000  -0.00000000  1.0
  C  C7  1  0.83322628  0.16693206  0.66661668  1.0
  C  C8  1  0.16677372  0.83306794  0.33338332  1.0
  N  N9  1  0.65467974  0.45926208  0.00126646  1.0
  N  N10  1  0.34532026  0.54073792  0.99873354  1.0
  N  N11  1  0.98775003  0.12608650  0.66778618  1.0
  N  N12  1  0.01224997  0.87391350  0.33221382  1.0
  N  N13  1  0.32143336  0.79252087  0.33446362  1.0
  N  N14  1  0.67856664  0.20747913  0.66553638  1.0

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