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Ca2NCl

Elasticity Data ELA

MP-ID: mp-22936 · Space group: R-3m (#166)

Basic Information

Formula
Ca2NCl
MP-ID
mp-22936
Elements
3
Sites
4
Density
2.8249
g/cm³
Volume
76.19
ų
Cell a
6.9063
Å
Cell b
6.9063
Å
Cell c
6.9063
Å
α Angle
30.71
°
β Angle
30.71
°
γ Angle
30.71
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
13.47 6.5754 2.7 (1,1,1)
28.54 3.1277 3.9 (1,0,0)
28.54 3.1277 7.8 (0,1,0)
29.62 3.0160 9.3 (1,1,0)
33.63 2.6653 100.0 (2,1,1)
36.37 2.4701 9.7 (2,2,1)
36.37 2.4701 19.4 (2,1,2)
41.19 2.1918 12.3 (3,3,3)
42.96 2.1055 6.6 (3,2,2)
46.68 1.9458 12.7 (3,3,2)
46.68 1.9458 6.3 (3,2,3)
49.86 1.8289 11.3 (1,0,-1)
49.86 1.8289 22.6 (1,-1,0)
59.21 1.5606 1.4 (4,4,3)
59.21 1.5606 2.8 (4,3,4)
61.49 1.5080 9.2 (2,2,0)
61.49 1.5080 4.6 (2,0,2)
63.27 1.4699 1.7 (3,1,1)
63.27 1.4699 3.4 (1,3,1)
66.60 1.4043 2.6 (4,3,2)
66.60 1.4043 5.3 (4,2,3)
66.60 1.4043 7.9 (3,2,4)
68.57 1.3685 2.6 (5,4,4)
68.57 1.3685 5.3 (4,5,4)
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Energy Properties

Formation Energy/atom
-1.71513
eV/atom
Energy/atom
-5.26463
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.1360
eV/atom
Volume/atom
19.05
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.371
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
57.888
GPa
GVRH
35.853
GPa
Young's Modulus E
89.153
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.615
Vickers Hardness Est.
6.268
GPa
Ductility
Ductile
Anisotropy
0.272
Lame λ
33.986
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2720
Homogeneous Poisson ν
0.2430
Debye Temperature
489.9
K
Sound Velocity
3,952.0
m/s
Homogeneity
0.2430

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22936
Reference Citation

The crystal structure and related material properties of Ca2NCl were obtained from the Materials Project database (MP-ID: mp-22936, 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_Ca2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90625458
_cell_length_b   6.90625444
_cell_length_c   6.90625399
_cell_angle_alpha   30.71255330
_cell_angle_beta   30.71255708
_cell_angle_gamma   30.71255318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NCl
_chemical_formula_sum   'Ca2 N1 Cl1'
_cell_volume   76.19094355
_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
  Ca  Ca0  1  0.77112642  0.77112642  0.77112642  1.0
  Ca  Ca1  1  0.22887358  0.22887358  0.22887358  1.0
  N  N2  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl3  1  0.00000000  -0.00000000  0.00000000  1.0
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