Ca4VN4

弹性数据 ELA

MP-ID: mp-1029737 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ca4VN4

MP-ID

mp-1029737

Elements

Sites

Density

3.1581

g/cm³

Volume

281.07

Å³

Cell a

5.9458

Cell b

6.0561

Cell c

8.8223

α Angle

72.89

β Angle

80.00

γ Angle

68.15

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
10.52	8.4097	4.1	(0,0,1)
17.04	5.2031	23.6	(0,1,1)
18.61	4.7669	3.0	(1,1,0)
18.62	4.7661	4.9	(1,0,1)
19.91	4.4602	7.3	(1,0,-1)
21.13	4.2049	1.1	(0,0,2)
21.57	4.1205	10.9	(0,1,-1)
23.92	3.7203	6.8	(1,1,-1)
23.94	3.7175	2.4	(1,1,2)
25.71	3.4644	4.8	(1,0,2)
27.61	3.2307	1.3	(1,0,-2)
29.84	2.9940	2.8	(1,-1,1)
29.85	2.9931	12.6	(1,2,1)
29.94	2.9841	2.9	(0,1,-2)
31.01	2.8838	1.4	(2,1,0)
31.93	2.8032	1.1	(0,0,3)
31.93	2.8028	77.0	(0,2,1)
32.03	2.7941	48.0	(0,1,3)
32.12	2.7867	99.5	(1,1,-2)
32.14	2.7847	41.2	(1,1,3)
32.14	2.7847	3.4	(1,2,2)
32.33	2.7692	10.3	(1,-1,-2)
32.53	2.7522	81.7	(2,0,0)
33.52	2.6734	4.7	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.23837

eV/atom

Energy/atom

-9.98923

eV/atom

Energy above Hull

0.0421

eV/atom

Uncorrected Energy

-6.6351

eV/atom

Volume/atom

15.62

Å³

c/a Ratio

1.4838

Electronic Properties

Metallic

Non-metal

Band Gap

0.124

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1692

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000600

μB/Å³

Elastic Properties

K_VRH

88.844

GPa

G_VRH

45.204

GPa

Young's Modulus E

115.947

GPa

Poisson Ratio ν

0.282

Pugh Ratio K/G

1.965

Vickers Hardness Est.

5.433

GPa

Ductility

Brittle

Anisotropy

0.567

Lame λ

58.708

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.444

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5670

Homogeneous Poisson ν

0.2820

Debye Temperature

502.1

Sound Velocity

4,216.7

m/s

Homogeneity

0.2820

Related Tasks

Related computation task IDs (3)

aaacgpmf aaadagvk aaadrymo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029737

Reference Citation

The crystal structure and related material properties of Ca4VN4 were obtained from the Materials Project database (MP-ID: mp-1029737, 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_Ca4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94577000
_cell_length_b   6.05613642
_cell_length_c   8.82230165
_cell_angle_alpha   72.88848736
_cell_angle_beta   80.00183728
_cell_angle_gamma   68.15439763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4VN4
_chemical_formula_sum   'Ca8 V2 N8'
_cell_volume   281.07465818
_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  0.78727100  0.57460400  0.17466100  1.0
  Ca  Ca1  1  0.21272900  0.42539600  0.82533900  1.0
  Ca  Ca2  1  0.73885200  0.21904100  0.97229200  1.0
  Ca  Ca3  1  0.26114800  0.78095900  0.02770800  1.0
  Ca  Ca4  1  0.73443100  0.47756000  0.57610100  1.0
  Ca  Ca5  1  0.26556900  0.52244000  0.42389900  1.0
  Ca  Ca6  1  0.22751300  0.96236200  0.61558100  1.0
  Ca  Ca7  1  0.77248700  0.03763800  0.38441900  1.0
  V  V8  1  0.71856500  0.84831800  0.75435500  1.0
  V  V9  1  0.28143500  0.15168200  0.24564500  1.0
  N  N10  1  0.95955100  0.71960200  0.61176400  1.0
  N  N11  1  0.04044900  0.28039800  0.38823600  1.0
  N  N12  1  0.88208000  0.81948400  0.92211400  1.0
  N  N13  1  0.11792000  0.18051600  0.07788600  1.0
  N  N14  1  0.52403500  0.64729000  0.80196200  1.0
  N  N15  1  0.47596500  0.35271000  0.19803800  1.0
  N  N16  1  0.46784500  0.83667700  0.35175300  1.0
  N  N17  1  0.53215500  0.16332300  0.64824700  1.0

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