Ca3VN3

Elasticity Data ELA

MP-ID: mp-9029 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ca3VN3

MP-ID

mp-9029

Elements

Sites

Density

3.1710

g/cm³

Volume

223.29

Å³

Cell a

5.0634

Cell b

6.7046

Cell c

6.7046

α Angle

101.18

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.46	6.5773	1.1	(0,1,0)
17.12	5.1802	4.3	(0,1,-1)
22.16	4.0122	14.9	(1,1,0)
27.11	3.2887	10.6	(0,2,0)
27.88	3.2002	5.4	(0,2,-1)
32.46	2.7580	100.0	(1,2,0)
32.72	2.7368	26.6	(0,2,1)
33.12	2.7052	30.8	(1,2,-1)
34.63	2.5901	36.3	(0,2,-2)
35.46	2.5317	72.0	(2,0,0)
37.35	2.4076	6.3	(1,1,2)
37.35	2.4076	6.3	(1,2,1)
39.06	2.3059	5.8	(1,2,-2)
40.78	2.2126	2.9	(0,1,-3)
40.78	2.2126	2.9	(0,3,-1)
41.17	2.1924	1.0	(0,0,3)
41.17	2.1924	1.0	(0,3,0)
42.48	2.1282	22.8	(0,2,2)
45.03	2.0133	8.5	(0,3,-2)
45.06	2.0119	2.4	(1,3,0)
45.20	2.0061	4.7	(2,2,0)
45.69	1.9855	2.6	(2,2,-1)
49.02	1.8585	7.1	(2,1,2)
49.02	1.8585	7.1	(2,2,1)

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Energy Properties

Formation Energy/atom

-1.26756

eV/atom

Energy/atom

-10.20909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2091

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.3242

Electronic Properties

Metallic

Non-metal

Band Gap

0.694

Direct Gap

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

87.062

GPa

G_VRH

50.486

GPa

Young's Modulus E

126.924

GPa

Poisson Ratio ν

0.257

Pugh Ratio K/G

1.724

Vickers Hardness Est.

7.483

GPa

Ductility

Ductile

Anisotropy

0.032

Lame λ

53.405

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0320

Homogeneous Poisson ν

0.2570

Debye Temperature

524.2

Sound Velocity

4,433.5

m/s

Homogeneity

0.2570

Related Tasks

Related computation task IDs (6)

aaachmce aaaclrbb aaadspcc aaaelpzq aaaetvxd aaafdblb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9029

Reference Citation

The crystal structure and related material properties of Ca3VN3 were obtained from the Materials Project database (MP-ID: mp-9029, 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_Ca3VN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06334687
_cell_length_b   6.70461136
_cell_length_c   6.70461177
_cell_angle_alpha   101.18215164
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3VN3
_chemical_formula_sum   'Ca6 V2 N6'
_cell_volume   223.28566600
_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  0.75000000  0.82934108  0.59853376  1.0
  Ca  Ca1  1  0.25000000  0.17065892  0.40146624  1.0
  Ca  Ca2  1  0.25000000  0.10824619  0.89175381  1.0
  Ca  Ca3  1  0.75000000  0.89175381  0.10824619  1.0
  Ca  Ca4  1  0.25000000  0.59853376  0.82934108  1.0
  Ca  Ca5  1  0.75000000  0.40146624  0.17065892  1.0
  V  V6  1  0.25000000  0.69724623  0.30275377  1.0
  V  V7  1  0.75000000  0.30275377  0.69724623  1.0
  N  N8  1  0.75000000  0.56913957  0.81736409  1.0
  N  N9  1  0.25000000  0.43086043  0.18263591  1.0
  N  N10  1  0.75000000  0.12708010  0.87291990  1.0
  N  N11  1  0.25000000  0.87291990  0.12708010  1.0
  N  N12  1  0.75000000  0.18263591  0.43086043  1.0
  N  N13  1  0.25000000  0.81736409  0.56913957  1.0

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