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CaN6

Elasticity Data ELA

MP-ID: mp-676 · Space group: Fddd (#70)

Basic Information

Formula
CaN6
MP-ID
mp-676
Elements
2
Sites
14
Density
2.2256
g/cm³
Volume
185.21
ų
Cell a
5.9310
Å
Cell b
6.2827
Å
Cell c
6.3704
Å
α Angle
77.31
°
β Angle
62.26
°
γ Angle
61.84
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.71 4.7436 11.0 (1,1,0)
22.50 3.9512 78.1 (0,1,1)
29.26 3.0520 25.3 (1,1,-1)
29.26 3.0520 75.8 (1,0,-1)
29.58 3.0201 4.8 (1,2,0)
31.74 2.8190 14.5 (0,0,2)
32.33 2.7694 30.5 (0,2,0)
34.16 2.6246 11.9 (2,1,0)
34.16 2.6246 11.9 (2,1,2)
34.30 2.6144 22.7 (2,2,1)
34.30 2.6144 22.7 (2,0,1)
37.35 2.4074 100.0 (1,2,-1)
37.94 2.3718 7.3 (2,2,0)
37.94 2.3718 21.8 (2,0,0)
43.71 2.0708 30.1 (1,1,-2)
44.38 2.0412 5.5 (1,3,0)
44.38 2.0412 16.6 (1,3,1)
45.94 1.9756 3.4 (0,2,2)
47.40 1.9179 3.3 (3,2,1)
47.40 1.9179 9.9 (3,1,1)
47.43 1.9169 3.9 (2,2,-1)
47.43 1.9169 3.9 (2,2,3)
47.74 1.9050 4.3 (2,3,0)
47.74 1.9050 13.0 (2,-1,0)
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Energy Properties

Formation Energy/atom
-0.23336
eV/atom
Energy/atom
-9.06347
eV/atom
Energy above Hull
0.0406
eV/atom
Uncorrected Energy
-9.0635
eV/atom
Volume/atom
13.23
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.421
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
46.695
GPa
GVRH
23.676
GPa
Young's Modulus E
60.759
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.972
Vickers Hardness Est.
2.753
GPa
Ductility
Brittle
Anisotropy
1.018
Lame λ
30.911
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.857
Element Family
Metalloid-Nonmetal
Solute Fraction
0.143
Interstitial Fraction
0.857

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0180
Homogeneous Poisson ν
0.2830
Debye Temperature
457.5
K
Sound Velocity
3,635.5
m/s
Homogeneity
0.2830

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676
Reference Citation

The crystal structure and related material properties of CaN6 were obtained from the Materials Project database (MP-ID: mp-676, 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_CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93096731
_cell_length_b   6.28271898
_cell_length_c   6.37036711
_cell_angle_alpha   77.30713748
_cell_angle_beta   62.25663340
_cell_angle_gamma   61.83537916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaN6
_chemical_formula_sum   'Ca2 N12'
_cell_volume   185.21256044
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.62500000  0.75000000  0.75000000  1.0
  Ca  Ca1  1  0.37500000  0.25000000  0.25000000  1.0
  N  N2  1  0.83447188  0.38699598  0.49695692  1.0
  N  N3  1  0.21842678  0.11300402  0.00304308  1.0
  N  N4  1  0.00040054  0.25000000  0.99919792  1.0
  N  N5  1  0.74959946  0.25000000  0.50080208  1.0
  N  N6  1  0.99959946  0.75000000  0.00080208  1.0
  N  N7  1  0.25040054  0.75000000  0.49919792  1.0
  N  N8  1  0.33142881  0.88699598  0.50304308  1.0
  N  N9  1  0.22146986  0.61300402  0.99695692  1.0
  N  N10  1  0.78157322  0.88699598  0.99695692  1.0
  N  N11  1  0.16552812  0.61300402  0.50304308  1.0
  N  N12  1  0.66857119  0.11300402  0.49695692  1.0
  N  N13  1  0.77853014  0.38699598  0.00304308  1.0
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