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Ca2VN3

Elasticity Data ELA

MP-ID: mp-17892 · Space group: C2/c (#15)

Basic Information

Formula
Ca2VN3
MP-ID
mp-17892
Elements
3
Sites
24
Density
3.4024
g/cm³
Volume
337.96
ų
Cell a
5.9106
Å
Cell b
5.9106
Å
Cell c
11.6140
Å
α Angle
88.95
°
β Angle
88.95
°
γ Angle
123.53
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
15.27 5.8027 5.8 (0,0,0,2)
17.03 5.2073 26.2 (1,-1,0,0)
22.95 3.8756 5.1 (1,-1,0,2)
23.29 3.8192 15.0 (1,0,-1,2)
24.10 3.6929 3.7 (1,0,-1,-2)
28.75 3.1053 9.9 (1,-1,0,3)
28.86 3.0936 20.0 (1,0,-1,3)
29.85 2.9929 3.4 (1,0,-1,-3)
30.82 2.9013 29.9 (0,0,0,4)
31.14 2.8720 12.5 (2,-1,-1,1)
31.45 2.8442 14.6 (2,-1,-1,-1)
32.03 2.7941 100.0 (1,1,-2,0)
33.81 2.6508 48.0 (2,-1,-1,2)
34.39 2.6075 65.0 (2,-1,-1,-2)
35.10 2.5563 8.1 (1,1,-2,2)
35.33 2.5405 23.0 (2,-2,0,1)
35.37 2.5378 18.5 (1,0,-1,4)
35.42 2.5345 2.1 (1,-1,0,4)
36.22 2.4802 1.3 (1,1,-2,-2)
36.48 2.4633 26.9 (1,0,-1,-4)
36.50 2.4620 1.1 (2,0,-2,0)
37.87 2.3755 23.1 (2,-2,0,2)
37.99 2.3686 1.9 (2,-1,-1,3)
38.77 2.3225 11.4 (2,-1,-1,-3)
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Energy Properties

Formation Energy/atom
-1.41352
eV/atom
Energy/atom
-10.67225
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.6723
eV/atom
Volume/atom
14.08
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.644
eV
Direct Gap
No
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
93.415
GPa
GVRH
50.422
GPa
Young's Modulus E
128.200
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.853
Vickers Hardness Est.
6.633
GPa
Ductility
Brittle
Anisotropy
0.563
Lame λ
59.800
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5630
Homogeneous Poisson ν
0.2710
Debye Temperature
528.1
K
Sound Velocity
4,284.6
m/s
Homogeneity
0.2710

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-17892
Reference Citation

The crystal structure and related material properties of Ca2VN3 were obtained from the Materials Project database (MP-ID: mp-17892, 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_Ca2VN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91055760
_cell_length_b   5.91055760
_cell_length_c   11.61398997
_cell_angle_alpha   88.95234104
_cell_angle_beta   88.95234104
_cell_angle_gamma   123.53135145
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VN3
_chemical_formula_sum   'Ca8 V4 N12'
_cell_volume   337.95817241
_cell_formula_units_Z   4
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  0.61591938  0.84100675  0.07692160  1.0
  Ca  Ca1  1  0.46306720  0.05714678  0.35231980  1.0
  Ca  Ca2  1  0.05714678  0.46306720  0.85231980  1.0
  Ca  Ca3  1  0.53693280  0.94285322  0.64768020  1.0
  Ca  Ca4  1  0.38408062  0.15899325  0.92307840  1.0
  Ca  Ca5  1  0.84100675  0.61591938  0.57692160  1.0
  Ca  Ca6  1  0.15899325  0.38408062  0.42307840  1.0
  Ca  Ca7  1  0.94285322  0.53693280  0.14768020  1.0
  V  V8  1  0.76679351  0.76631068  0.83763611  1.0
  V  V9  1  0.23368932  0.23320649  0.66236389  1.0
  V  V10  1  0.23320649  0.23368932  0.16236389  1.0
  V  V11  1  0.76631068  0.76679351  0.33763611  1.0
  N  N12  1  0.08893539  0.91106461  0.75000000  1.0
  N  N13  1  0.91106461  0.08893539  0.25000000  1.0
  N  N14  1  0.50555685  0.49444315  0.75000000  1.0
  N  N15  1  0.49444315  0.50555685  0.25000000  1.0
  N  N16  1  0.33965138  0.01359032  0.12909319  1.0
  N  N17  1  0.98640968  0.66034862  0.37090681  1.0
  N  N18  1  0.66034862  0.98640968  0.87090681  1.0
  N  N19  1  0.01359032  0.33965138  0.62909319  1.0
  N  N20  1  0.80864202  0.62338586  0.96208009  1.0
  N  N21  1  0.62338586  0.80864202  0.46208009  1.0
  N  N22  1  0.19135798  0.37661414  0.03791991  1.0
  N  N23  1  0.37661414  0.19135798  0.53791991  1.0
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