material

NbPSe

ID:

mp-7524

DOI:

10.17188/1288531


Tags: Niobium phosphide selenide

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
-0.698 eV

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

Energy Above Hull / Atom
0.061 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
6.32 g/cm3

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

Decomposes To
NbP2 + NbSe2
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 16076 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.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.008 169.1
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.038 131.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.056 150.6
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.058 175.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.062 321.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.063 169.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.073 186.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.076 270.6
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.081 234.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.081 186.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.086 186.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.092 186.0
LaF3 (mp-905) <0 0 1> <1 0 0> 0.097 183.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.100 304.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.103 50.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.112 43.8
InP (mp-20351) <1 1 0> <0 0 1> 0.128 50.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.137 186.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.146 253.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.146 169.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.159 287.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.166 287.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.170 219.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.172 186.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.180 63.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.183 183.7
PbSe (mp-2201) <1 1 0> <0 1 0> 0.184 219.2
BN (mp-984) <1 1 1> <1 0 0> 0.185 306.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.186 219.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.188 50.7
AlN (mp-661) <0 0 1> <0 1 0> 0.189 219.2
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.191 253.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.191 152.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.192 219.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.193 186.0
GaSb (mp-1156) <1 1 0> <0 1 0> 0.194 219.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.196 236.8
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.200 304.4
CdSe (mp-2691) <1 1 0> <0 1 0> 0.210 219.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.237 186.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.239 150.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.245 219.8
CdS (mp-672) <1 0 0> <0 1 0> 0.250 87.7
Mg (mp-153) <1 0 0> <0 1 0> 0.254 131.5
LaF3 (mp-905) <1 1 0> <1 0 0> 0.267 183.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.272 270.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.275 306.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.277 321.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.286 186.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.288 236.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 80 64 0 0 0
80 240 94 0 0 0
64 94 182 0 0 0
0 0 0 89 0 0
0 0 0 0 69 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
4.1 -1 -0.9 0 0 0
-1 5.5 -2.5 0 0 0
-0.9 -2.5 7.1 0 0 0
0 0 0 11.3 0 0
0 0 0 0 14.4 0
0 0 0 0 0 13.2
Shear Modulus GV
77 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbPS (mp-27471) 0.3777 0.063 3
TiTeAs (mp-11113) 0.3227 0.000 3
TaPS (mp-1077589) 0.3134 0.056 3
NbAs2 (mp-7598) 0.5482 0.000 2
TaAs2 (mp-12561) 0.5338 0.000 2
VP2 (mp-9923) 0.5173 0.000 2
NbP2 (mp-1077116) 0.5387 0.000 2
As2W (mp-1077179) 0.5580 0.003 2
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: Nb_pv P Se
Final Energy/Atom
-7.0348 eV
Corrected Energy
-42.2085 eV
-42.2085 eV = -42.2085 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16076
Submitted by
User remarks:
  • Niobium phosphide selenide

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)