material

NbFe2
ID:

mp-568901
DOI:

10.17188/1274796

Tags: High pressure experimental phase Niobium iron (1/2) Iron niobium (2/1)

Material Details

Final Magnetic Moment
9.049 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.126 eV

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

Energy Above Hull / Atom
0.003 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
8.61 g/cm3

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

Decomposes To
NbFe2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 262.1
GaN (mp-804) <1 1 0> <1 1 0> 0.006 262.1
GaN (mp-804) <1 0 0> <1 0 0> 0.006 151.3
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.006 264.8
GaN (mp-804) <1 1 1> <1 1 1> 0.006 274.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 261.2
GaN (mp-804) <1 0 1> <1 0 1> 0.007 171.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.008 189.1
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.009 262.1
GaN (mp-804) <0 0 1> <0 0 1> 0.010 80.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.020 20.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.020 261.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.025 160.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.025 241.1
AlN (mp-661) <1 1 0> <1 1 0> 0.025 327.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.036 189.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.039 180.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.047 180.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.048 180.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.049 196.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.066 261.2
Mg (mp-153) <1 1 0> <1 1 0> 0.074 262.1
Mg (mp-153) <1 0 0> <1 0 0> 0.074 151.3
Mg (mp-153) <1 1 1> <1 1 1> 0.076 274.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.083 131.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.083 60.3
Mg (mp-153) <1 0 1> <1 0 1> 0.086 171.3
GaTe (mp-542812) <0 0 1> <0 0 1> 0.087 301.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.093 189.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.107 189.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.109 274.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.116 131.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.117 100.5
Ni (mp-23) <1 0 0> <0 0 1> 0.117 221.0
C (mp-48) <0 0 1> <0 0 1> 0.131 140.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.147 160.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.151 327.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.164 261.2
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.168 205.6
TePb (mp-19717) <1 1 1> <1 0 1> 0.189 299.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.192 261.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.199 189.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.208 131.0
AlN (mp-661) <0 0 1> <0 0 1> 0.213 60.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.214 180.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.219 261.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.224 180.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.226 281.3
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.228 214.1
Ag (mp-124) <1 0 0> <1 1 1> 0.229 68.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
301 131 131 0 0 0
131 301 131 0 0 0
131 131 378 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.5 -1 0 0 0
-1.5 4.4 -1 0 0 0
-1 -1 3.3 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 11.8
Shear Modulus GV
87 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyCdNi4 (mp-1071811) 0.0966 0.000 3
ErCdNi4 (mp-1072598) 0.0966 0.000 3
GdCu4Au (mp-1072041) 0.0967 0.000 3
CeCdNi4 (mp-12006) 0.0966 0.000 3
TbCdNi4 (mp-1077082) 0.0967 0.000 3
HfFe2 (mp-956096) 0.0216 0.015 2
CsK2 (mp-30577) 0.0252 0.004 2
Be2Re (mp-11275) 0.0330 0.000 2
ScFe2 (mp-1095443) 0.0262 0.019 2
ErMn2 (mp-11855) 0.0290 0.050 2
Co (mp-1072089) 0.0998 0.207 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 Fe_pv
Final Energy/Atom
-9.1350 eV
Corrected Energy
-109.6201 eV
-109.6201 eV = -109.6201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 602916
  • 632778
  • 632777
  • 632785
  • 632788
  • 632791
  • 632789
  • 632780
  • 632773
  • 188266
  • 658418
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron niobium (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)