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Cs2CN2

Elasticity Data ELA

MP-ID: mp-1029699 · Space group: P-1 (#2)

Basic Information

Formula
Cs2CN2
MP-ID
mp-1029699
Elements
3
Sites
15
Density
3.4693
g/cm³
Volume
439.15
ų
Cell a
5.8669
Å
Cell b
6.0844
Å
Cell c
12.9851
Å
α Angle
82.95
°
β Angle
84.62
°
γ Angle
73.02
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.15 5.4895 2.1 (0,1,1)
16.88 5.2540 5.5 (1,0,1)
20.72 4.2876 3.0 (0,0,3)
20.76 4.2784 3.3 (1,1,-1)
21.66 4.1036 100.0 (0,1,-2)
21.67 4.1014 99.8 (1,0,-2)
21.70 4.0959 86.0 (1,1,2)
25.06 3.5530 82.8 (1,-1,0)
30.41 2.9389 61.6 (0,1,4)
30.47 2.9338 61.4 (1,2,0)
31.22 2.8653 59.9 (1,0,4)
31.29 2.8591 59.4 (2,1,0)
32.62 2.7448 46.3 (0,2,2)
34.13 2.6270 38.7 (2,0,2)
35.74 2.5122 44.6 (1,1,-4)
37.45 2.4016 1.2 (1,1,5)
37.53 2.3968 1.1 (2,2,1)
42.15 2.1438 15.9 (0,0,6)
42.17 2.1430 23.4 (1,-2,2)
42.19 2.1421 23.3 (2,-1,-2)
42.25 2.1392 15.8 (2,2,-2)
44.14 2.0518 17.8 (0,2,-4)
44.16 2.0507 17.7 (2,0,-4)
44.23 2.0480 23.5 (2,2,4)
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Energy Properties

Formation Energy/atom
-0.57140
eV/atom
Energy/atom
-6.11610
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.9717
eV/atom
Volume/atom
29.28
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.280
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
17.810
GPa
GVRH
3.776
GPa
Young's Modulus E
10.580
GPa
Poisson Ratio ν
0.401
Pugh Ratio K/G
4.717
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.662
Lame λ
15.293
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.6620
Homogeneous Poisson ν
0.4010
Debye Temperature
224.7
K
Sound Velocity
1,181.2
m/s
Homogeneity
0.4010

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029699
Reference Citation

The crystal structure and related material properties of Cs2CN2 were obtained from the Materials Project database (MP-ID: mp-1029699, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cs2CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86694000
_cell_length_b   6.08435265
_cell_length_c   12.98505597
_cell_angle_alpha   82.94804199
_cell_angle_beta   84.61588321
_cell_angle_gamma   73.02390306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2CN2
_chemical_formula_sum   'Cs6 C3 N6'
_cell_volume   439.14885727
_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
  Cs  Cs0  1  0.84626600  0.32648100  0.41711900  1.0
  Cs  Cs1  1  0.15373400  0.67351900  0.58288100  1.0
  Cs  Cs2  1  0.50402000  0.99562200  0.24837600  1.0
  Cs  Cs3  1  0.49598000  0.00437800  0.75162400  1.0
  Cs  Cs4  1  0.82510700  0.33821500  0.91533800  1.0
  Cs  Cs5  1  0.17489300  0.66178500  0.08466200  1.0
  C  C6  1  0.50000000  0.00000000  0.00000000  1.0
  C  C7  1  0.82341100  0.34005100  0.66682100  1.0
  C  C8  1  0.17658900  0.65994900  0.33317900  1.0
  N  N9  1  0.66834900  0.81920200  0.99862900  1.0
  N  N10  1  0.33165100  0.18079800  0.00137100  1.0
  N  N11  1  0.99055400  0.15884500  0.66237600  1.0
  N  N12  1  0.00944600  0.84115500  0.33762400  1.0
  N  N13  1  0.34346100  0.47879100  0.32851700  1.0
  N  N14  1  0.65653900  0.52120900  0.67148300  1.0
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