material

VCu3Se4
ID:

mp-21855
DOI:

10.17188/1197201

Tags: Tricopper(I) tetraselenovanadate Copper tetraselenovanadate(V) Copper vanadium selenide (3/1/4)

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.487 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.13 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.990 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 409449 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.000 63.9
Au (mp-81) <1 1 0> <1 1 0> 0.000 270.9
Ni (mp-23) <1 0 0> <1 0 0> 0.001 159.6
BN (mp-984) <1 0 1> <1 1 0> 0.002 180.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.003 165.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 287.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 31.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 287.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.010 63.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.011 63.9
Ag (mp-124) <1 1 0> <1 1 0> 0.011 270.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 135.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.013 95.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.014 221.2
CdS (mp-672) <1 0 0> <1 1 0> 0.014 316.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.017 221.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 165.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.032 90.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.032 63.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.033 221.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.036 165.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.037 223.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.037 159.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.040 316.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.042 221.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.044 159.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.046 221.2
InP (mp-20351) <1 0 0> <1 0 0> 0.047 287.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.048 221.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.049 180.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.051 270.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.058 287.4
C (mp-48) <0 0 1> <1 0 0> 0.061 255.4
Al (mp-134) <1 1 1> <1 0 0> 0.061 223.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.063 55.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.064 45.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.067 31.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.071 159.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.079 191.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.081 270.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.084 316.1
C (mp-48) <1 0 1> <1 0 0> 0.090 255.4
GaN (mp-804) <1 0 0> <1 0 0> 0.094 255.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.094 45.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.096 331.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.099 31.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.110 319.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.111 255.4
BN (mp-984) <1 0 0> <1 0 0> 0.113 95.8
Au (mp-81) <1 0 0> <1 0 0> 0.115 159.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
71 18 18 0 0 0
18 71 18 0 0 0
18 18 71 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
15.7 -3.2 -3.2 0 0 0
-3.2 15.7 -3.2 0 0 0
-3.2 -3.2 15.7 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Shear Modulus GV
21 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.16233 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.16233 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.16233
Piezoelectric Modulus ‖eij‖max
0.16233 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
8.21 0.00 0.00
0.00 8.21 0.00
0.00 0.00 8.21
Dielectric Tensor εij (total)
8.95 0.00 0.00
0.00 8.95 0.00
0.00 0.00 8.95
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
8.21
Polycrystalline dielectric constant εpoly
(total)
8.95
Refractive Index n
2.86
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCu3Se4 (mp-4043) 0.2268 0.000 3
TaCu3Se4 (mp-4081) 0.2095 0.000 3
VCu3S4 (mp-3762) 0.1669 0.000 3
TaCu3S4 (mp-10748) 0.0437 0.000 3
NbCu3S4 (mp-5621) 0.0580 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Cu_pv Se
Final Energy/Atom
-4.9079 eV
Corrected Energy
-41.1511 eV
Uncorrected energy = -39.2631 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -41.1511 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 601475
  • 629147
  • 629148
  • 409449
Submitted by
User remarks:
  • Copper tetraselenovanadate(V)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)