material

Nb2Se
ID:

mp-27793
DOI:

10.17188/1201972

Tags: Niobium selenide (2/1)

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
-0.513 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
7.71 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 26183 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split 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%)

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]
GaAs (mp-2534) <1 0 0> <1 0 1> 0.008 298.2
Ge (mp-32) <1 0 0> <1 0 1> 0.010 298.2
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.024 298.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.029 341.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.037 259.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.038 243.7
GaN (mp-804) <0 0 1> <1 0 0> 0.060 259.0
SiC (mp-11714) <0 0 1> <1 0 1> 0.068 298.2
SiC (mp-7631) <0 0 1> <1 0 1> 0.069 298.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.074 243.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.079 178.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.091 356.1
C (mp-48) <0 0 1> <1 0 1> 0.095 238.6
CdS (mp-672) <1 0 0> <1 0 0> 0.096 259.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.097 341.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.105 341.2
AlN (mp-661) <0 0 1> <1 0 0> 0.113 291.4
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.125 146.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.134 291.4
AlN (mp-661) <1 0 1> <0 1 0> 0.138 265.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.158 356.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.166 243.7
BN (mp-984) <0 0 1> <1 0 0> 0.181 226.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.185 356.1
Ag (mp-124) <1 0 0> <1 0 0> 0.186 259.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.200 259.0
Al (mp-134) <1 0 0> <1 0 1> 0.200 298.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.200 323.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.201 259.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.201 291.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.206 146.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.211 341.2
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.219 141.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.240 243.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.240 195.0
Au (mp-81) <1 0 0> <1 0 0> 0.241 259.0
GaN (mp-804) <1 1 0> <1 0 0> 0.242 291.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.247 243.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.251 243.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.252 195.0
GaN (mp-804) <1 0 0> <1 0 0> 0.252 291.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.273 195.0
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.276 141.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.294 356.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.297 195.0
Mg (mp-153) <0 0 1> <1 0 0> 0.313 259.0
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.314 298.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.321 161.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.337 243.7
Ni (mp-23) <1 0 0> <0 0 1> 0.355 48.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
190 75 88 0 -3 0
75 223 81 0 -1 0
88 81 202 0 -1 0
0 0 0 63 0 -4
-3 -1 -1 0 42 0
0 0 0 -4 0 64
Compliance Tensor Sij (10-12Pa-1)
7 -1.5 -2.5 0 0.4 0
-1.5 5.5 -1.6 0 -0.1 0
-2.5 -1.6 6.6 0 0 0
0 0 0 16 0 1.1
0.4 -0.1 0 0 24.1 0
0 0 0 1.1 0 15.7
Shear Modulus GV
58 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrVP (mp-22302) 0.6702 0.000 3
RbMg6Mo (mp-1100163) 0.6800 0.523 3
Hf8FeTe6 (mp-623814) 0.6505 0.000 3
Hf8MnTe6 (mp-616615) 0.6461 0.004 3
HfVP (mp-1095442) 0.6877 0.000 3
Hf2Te (mp-567584) 0.4420 0.002 2
MgSi (mp-1073722) 0.6142 0.158 2
TaSb2 (mp-11697) 0.5674 0.000 2
NbSb2 (mp-1969) 0.5986 0.000 2
Fe7Se3 (mp-952967) 0.5485 0.563 2
Rb (mp-640416) 0.7176 0.057 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: Nb_pv Se
Final Energy/Atom
-8.4120 eV
Corrected Energy
-102.8325 eV
Uncorrected energy = -100.9445 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -102.8325 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26183
Submitted by
User remarks:
  • Niobium selenide (2/1)

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)