material

Fe3Re

ID:

mp-865212

DOI:

10.17188/1310514


Material Details

Final Magnetic Moment
0.026 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
-0.009 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
12.87 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 89.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 157.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 157.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 157.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.012 165.5
GaAs (mp-2534) <1 1 1> <1 1 0> 0.012 286.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.022 67.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.026 165.5
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.026 286.6
Ge (mp-32) <1 0 0> <1 0 0> 0.031 165.5
Ge (mp-32) <1 1 1> <1 1 0> 0.031 286.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.031 67.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.032 67.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.032 157.3
Au (mp-81) <1 1 1> <0 0 1> 0.043 89.9
Cu (mp-30) <1 0 0> <1 0 1> 0.048 91.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.057 67.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.059 152.7
InP (mp-20351) <1 0 0> <1 0 1> 0.069 213.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.077 165.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.082 214.9
Cu (mp-30) <1 1 1> <0 0 1> 0.083 22.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.096 82.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.097 67.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.113 82.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.131 268.9
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.141 126.9
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.145 250.8
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.155 336.0
Si (mp-149) <1 1 0> <1 0 1> 0.164 336.0
Si (mp-149) <1 1 1> <0 0 1> 0.203 157.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.204 269.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.218 82.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.218 213.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.219 157.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.220 269.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.244 322.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.262 244.3
Al (mp-134) <1 0 0> <1 0 0> 0.264 82.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.267 67.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.269 310.2
GaN (mp-804) <0 0 1> <1 1 1> 0.276 126.9
C (mp-66) <1 1 0> <0 0 1> 0.281 89.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.283 305.4
CdS (mp-672) <0 0 1> <0 0 1> 0.310 202.3
TiO2 (mp-390) <1 1 1> <1 0 0> 0.311 165.5
C (mp-66) <1 1 1> <0 0 1> 0.317 22.5
BN (mp-984) <1 1 0> <0 0 1> 0.326 67.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.341 310.2
GaSe (mp-1943) <1 0 0> <1 0 1> 0.341 274.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
544 214 163 0 0 0
214 544 163 0 0 0
163 163 620 0 0 0
0 0 0 168 0 0
0 0 0 0 168 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.8 -0.4 0 0 0
-0.8 2.3 -0.4 0 0 0
-0.4 -0.4 1.8 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 6.1
Shear Modulus GV
178 GPa
Bulk Modulus KV
310 GPa
Shear Modulus GR
176 GPa
Bulk Modulus KR
310 GPa
Shear Modulus GVRH
177 GPa
Bulk Modulus KVRH
310 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Re_pv
Final Energy/Atom
-9.4660 eV
Corrected Energy
-75.7280 eV
-75.7280 eV = -75.7280 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)