material

ZrVP

ID:

mp-22302

DOI:

10.17188/1197536


Tags: Zirconium vanadium phosphide (1/1/1)

Material Details

Final Magnetic Moment
0.000 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
-1.105 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
6.21 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 39562 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
InSb (mp-20012) <1 1 0> <0 0 1> 0.001 186.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.006 186.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.026 287.7
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.026 167.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.030 319.7
Ni (mp-23) <1 1 0> <0 0 1> 0.047 70.1
Te2W (mp-22693) <0 1 1> <0 0 1> 0.047 116.8
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.052 139.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.058 210.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.059 140.2
C (mp-48) <1 1 1> <1 1 0> 0.060 238.1
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.076 251.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.080 280.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.083 178.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.085 303.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.086 70.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.119 280.3
Cu (mp-30) <1 1 1> <0 1 1> 0.125 181.9
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.126 109.2
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.129 254.7
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.129 181.9
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.137 327.5
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.144 172.6
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.144 251.0
Au (mp-81) <1 1 1> <0 1 1> 0.149 181.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.149 280.3
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.156 334.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.163 139.5
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.164 319.7
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.165 109.2
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.165 223.1
Ni (mp-23) <1 1 1> <1 0 1> 0.171 172.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.173 163.5
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.174 319.7
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.184 109.2
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.203 254.7
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.207 109.2
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.219 195.2
Al (mp-134) <1 1 1> <1 1 1> 0.221 255.8
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.224 109.2
TePb (mp-19717) <1 0 0> <1 0 1> 0.227 172.6
WS2 (mp-224) <1 0 0> <0 1 0> 0.231 223.1
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.232 181.9
BN (mp-984) <0 0 1> <1 1 1> 0.235 191.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.239 157.8
Ag (mp-124) <1 1 1> <0 1 1> 0.240 181.9
SiC (mp-8062) <1 0 0> <1 1 1> 0.245 191.8
CsI (mp-614603) <1 0 0> <0 1 0> 0.246 251.0
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.252 191.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.254 280.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 85 146 0 0 0
85 319 115 0 0 0
146 115 265 0 0 0
0 0 0 130 0 0
0 0 0 0 142 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.4 -2.2 0 0 0
-0.4 3.7 -1.4 0 0 0
-2.2 -1.4 5.6 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7 0
0 0 0 0 0 10.2
Shear Modulus GV
111 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfSiMo (mp-22258) 0.4172 0.000 3
HfNbP (mp-22637) 0.4462 0.000 3
ZrNbP (mp-4500) 0.3656 0.000 3
HfVP (mp-1095442) 0.1003 0.000 3
HfGeMo (mp-1095449) 0.3973 0.000 3
SrCa2In2Ge (mp-619206) 0.7142 0.105 4
US2 (mp-669500) 0.3926 0.003 2
USe2 (mp-20077) 0.3176 0.034 2
Nb5Ge4 (mp-21681) 0.4740 0.048 2
CeSe2 (mp-1080312) 0.4149 0.033 2
V2P (mp-20541) 0.3345 0.000 2
Rb (mp-640416) 0.6224 0.080 1
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: P V_pv Zr_sv
Final Energy/Atom
-8.7867 eV
Corrected Energy
-105.4400 eV
-105.4400 eV = -105.4400 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39562
Submitted by
User remarks:
  • Zirconium vanadium phosphide (1/1/1)

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)