material

FeSe

ID:

mp-20311

DOI:

10.17188/1195438

Warnings: [?]
  1. Volume change > 20.0%

Tags: Iron selenide (1/1) - nonmagnetic Iron selenide Iron selenide - tetragonal Iron selenide - orthorhombic, LT Iron selenide - alpha LT Iron selenide - alpha Iron selenide - LT Iron selenide - NN AFM

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
Non-magnetic
Formation Energy / Atom
-0.268 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
5.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.129 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 121.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.000 191.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.002 63.7
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.002 270.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.003 134.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.003 233.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.003 175.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.003 240.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.004 121.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.004 107.9
GaTe (mp-542812) <1 0 1> <1 0 0> 0.005 297.4
BN (mp-984) <1 1 1> <1 1 0> 0.006 270.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.006 233.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.007 175.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.007 164.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.008 164.6
Mg (mp-153) <1 1 1> <0 0 1> 0.008 121.3
WS2 (mp-224) <1 1 1> <1 0 0> 0.013 318.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.015 169.9
GaSe (mp-1943) <1 0 0> <1 1 0> 0.016 270.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.018 150.2
Ag (mp-124) <1 1 0> <1 1 0> 0.020 120.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.022 229.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.023 63.7
AlN (mp-661) <1 1 0> <1 1 1> 0.025 164.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.026 164.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.026 53.9
CdS (mp-672) <0 0 1> <0 0 1> 0.030 107.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.031 120.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.033 240.3
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.033 254.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.034 276.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.034 67.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.035 121.3
CdS (mp-672) <1 1 0> <1 0 1> 0.035 50.3
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.036 197.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.038 215.7
Au (mp-81) <1 1 0> <1 1 0> 0.039 120.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.039 263.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.041 67.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.044 164.6
C (mp-48) <1 0 0> <1 0 0> 0.047 169.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.049 233.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.050 90.1
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.050 164.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.051 90.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.052 63.7
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.052 150.2
KCl (mp-23193) <1 1 0> <1 0 1> 0.053 226.4
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.055 164.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 31 3 0 0 0
31 91 3 0 0 0
3 3 10 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
12.5 -4.1 -2.6 0 0 0
-4.1 12.5 -2.6 0 0 0
-2.6 -2.6 103.9 0 0 0
0 0 0 749.3 0 0
0 0 0 0 749.3 0
0 0 0 0 0 16
Shear Modulus GV
23 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
36.91
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Se
Final Energy/Atom
-6.2434 eV
Corrected Energy
-24.9736 eV
-24.9736 eV = -24.9736 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169287
  • 26889
  • 182544
  • 169315
  • 169285
  • 169253
  • 166439
  • 166440
  • 169257
  • 169259
  • 169261
  • 169263
  • 169265
  • 165938
  • 169267
  • 169269
  • 169271
  • 169283
  • 165957
  • 165958
  • 165959
  • 165960
  • 169289
  • 169291
  • 169293
  • 169295
  • 169297
  • 169299
  • 162901
  • 169303
  • 169306
  • 169309
  • 169311
  • 169313
  • 163555
  • 163556
  • 163557
  • 163558
  • 163559
  • 163560
  • 163561
  • 163562
  • 169255
  • 169970
  • 166441
  • 169301
User remarks:
  • ordering of disordered crystal

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)