material

Fe3Se4

ID:

mp-2780

DOI:

10.17188/1201977


Tags: Iron selenide (3/4) Iron(II) diiron(III) selenide Diiron(III) iron selenide

Material Details

Final Magnetic Moment
4.405 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.224 eV

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

Energy Above Hull / Atom
0.078 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
7.00 g/cm3

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

Decomposes To
FeSe + FeSe2
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

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]
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.001 189.1
NdGaO3 (mp-3196) <0 1 0> <1 0 -1> 0.010 340.3
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.014 274.6
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 0.016 189.1
Si (mp-149) <1 1 0> <1 0 -1> 0.020 340.3
CeO2 (mp-20194) <1 1 0> <1 0 -1> 0.024 340.3
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.033 274.6
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.035 264.7
GaP (mp-2490) <1 1 0> <1 0 -1> 0.038 340.3
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 0.039 264.7
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.049 332.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.061 211.1
LaF3 (mp-905) <0 0 1> <1 0 0> 0.062 272.9
C (mp-48) <0 0 1> <1 0 -1> 0.064 189.1
NaCl (mp-22862) <1 1 1> <1 0 0> 0.065 167.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.066 167.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.066 167.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.068 272.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.069 63.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.071 274.6
CdS (mp-672) <1 1 0> <1 0 -1> 0.077 151.2
CaF2 (mp-2741) <1 1 0> <1 0 -1> 0.078 340.3
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.078 314.9
GaTe (mp-542812) <1 0 0> <1 0 -1> 0.080 226.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.082 293.8
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.082 265.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.084 63.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.085 209.9
Mg (mp-153) <0 0 1> <1 0 0> 0.087 167.9
Si (mp-149) <1 0 0> <0 1 0> 0.088 265.7
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.090 264.7
BN (mp-984) <1 1 1> <1 0 1> 0.095 274.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.096 272.9
SiO2 (mp-6930) <1 1 0> <1 0 -1> 0.100 189.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.101 146.9
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.101 189.1
BN (mp-984) <0 0 1> <1 0 0> 0.102 167.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.104 109.9
AlN (mp-661) <1 1 1> <1 0 -1> 0.108 113.4
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.114 274.6
Mg (mp-153) <1 0 0> <0 1 0> 0.119 66.4
CdS (mp-672) <0 0 1> <1 0 0> 0.119 272.9
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.120 109.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.120 272.9
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.124 113.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.125 209.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.134 272.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.134 274.6
GaN (mp-804) <1 0 0> <0 1 0> 0.136 66.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.139 295.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 77 58 0 5 0
77 141 49 0 9 0
58 49 154 0 12 0
0 0 0 53 0 3
5 9 12 0 69 0
0 0 0 3 0 62
Compliance Tensor Sij (10-12Pa-1)
11 -5.1 -2.5 0 0.3 0
-5.1 10.4 -1.3 0 -0.8 0
-2.5 -1.3 7.9 0 -1 0
0 0 0 19 0 -0.8
0.3 -0.8 -1 0 14.8 0
0 0 0 -0.8 0 16.1
Shear Modulus GV
53 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Se
Final Energy/Atom
-5.8441 eV
Corrected Energy
-40.9085 eV
-40.9085 eV = -40.9085 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633473
  • 633474
  • 15043
  • 15044
  • 150568
  • 633485
  • 24560

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)