material

Fe2Re3
ID:

mp-639789
DOI:

10.17188/1279867

Tags: Iron rhenium (2/3)

Material Details

Final Magnetic Moment
0.057 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
-0.005 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
16.84 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
P4132 [213]
Hall
P 4bd 2ab 3
Point Group
432
Crystal System
cubic

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%)

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]
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 174.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 164.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.015 164.7
BN (mp-984) <0 0 1> <1 1 1> 0.017 71.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.040 285.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.042 116.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.049 71.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.050 247.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.057 71.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.058 58.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.060 41.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.060 285.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.072 329.5
Ge (mp-32) <1 0 0> <1 0 0> 0.078 164.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.079 164.7
GaN (mp-804) <0 0 1> <1 0 0> 0.079 288.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.080 174.7
C (mp-66) <1 1 1> <1 1 1> 0.081 285.3
C (mp-66) <1 0 0> <1 0 0> 0.085 164.7
Al (mp-134) <1 0 0> <1 0 0> 0.119 82.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.122 174.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.125 233.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.130 164.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.133 329.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.148 174.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.171 71.3
Ni (mp-23) <1 1 0> <1 0 0> 0.177 329.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.182 82.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.185 233.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.191 329.5
Mg (mp-153) <0 0 1> <1 1 0> 0.195 174.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.227 285.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.234 82.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.238 142.7
Au (mp-81) <1 1 1> <1 1 1> 0.239 214.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.264 214.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.267 174.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.268 174.7
WS2 (mp-224) <0 0 1> <1 1 0> 0.269 174.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.273 205.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.301 329.5
Ni (mp-23) <1 0 0> <1 0 0> 0.313 205.9
Cu (mp-30) <1 0 0> <1 0 0> 0.322 205.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.349 164.7
CdS (mp-672) <1 1 1> <1 0 0> 0.352 205.9
CdS (mp-672) <0 0 1> <1 1 0> 0.377 233.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.402 214.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.406 174.7
Ag (mp-124) <1 1 1> <1 1 1> 0.440 214.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.446 291.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
376 188 188 0 0 0
188 376 188 0 0 0
188 188 376 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
4 -1.3 -1.3 0 0 0
-1.3 4 -1.3 0 0 0
-1.3 -1.3 4 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
101 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
251 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.32

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HPd3 (mp-983407) 0.5168 0.515 2
AcHg3 (mp-862289) 0.5330 0.000 2
ThCd3 (mp-1025443) 0.5373 0.000 2
LiLa3 (mp-973415) 0.5244 0.144 2
Ni3H (mp-976948) 0.4828 0.517 2
Mn3GeIr (mp-22492) 0.2507 0.134 3
Mn3SiIr (mp-20330) 0.1996 0.129 3
N2 (mp-672234) 0.7111 0.000 1
Mn (mp-542909) 0.2762 0.053 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
32
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Re_pv
Final Energy/Atom
-10.8555 eV
Corrected Energy
-217.1105 eV
-217.1105 eV = -217.1105 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 108565
Submitted by

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)