material

FeSe2

ID:

mp-760

DOI:

10.17188/1282025


Tags: Iron selenide (1/2) Ferroselite

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
Unknown
Formation Energy / Atom
-0.347 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
7.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.360 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
CsI (mp-614603) <1 1 0> <1 0 1> 0.001 262.1
Au (mp-81) <1 1 0> <1 0 1> 0.003 98.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.005 173.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.006 139.0
Ag (mp-124) <1 1 0> <1 0 1> 0.011 98.3
Ge (mp-32) <1 0 0> <0 1 0> 0.018 166.6
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.018 262.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.021 139.0
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.025 69.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.028 173.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.031 138.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.036 139.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.038 69.5
Cu (mp-30) <1 0 0> <0 0 1> 0.042 51.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.048 138.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.056 190.5
GaAs (mp-2534) <1 0 0> <0 1 0> 0.056 166.6
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.057 131.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.071 139.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.074 55.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.076 55.6
Te2W (mp-22693) <1 1 1> <1 0 1> 0.088 229.3
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.095 166.6
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.110 194.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.112 121.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.116 259.7
TePb (mp-19717) <1 1 0> <0 1 1> 0.119 243.7
C (mp-66) <1 1 0> <0 1 1> 0.119 54.2
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.122 173.7
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.132 81.2
Ni (mp-23) <1 1 1> <0 0 1> 0.137 277.0
GaSe (mp-1943) <1 0 1> <0 1 0> 0.139 208.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.147 62.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.148 225.1
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.164 131.0
CdS (mp-672) <1 1 0> <1 0 1> 0.165 98.3
LaF3 (mp-905) <1 0 1> <0 0 1> 0.167 69.3
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.176 270.8
CdS (mp-672) <1 0 1> <1 0 0> 0.178 194.7
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.181 108.3
Mg (mp-153) <0 0 1> <1 0 1> 0.182 131.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 1> 0.186 162.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.187 55.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.199 207.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.199 155.3
C (mp-66) <1 0 0> <0 0 1> 0.205 51.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.215 103.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.216 194.7
BN (mp-984) <1 0 1> <0 0 1> 0.217 121.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.218 62.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
214 42 84 0 0 0
42 283 39 0 0 0
84 39 232 0 0 0
0 0 0 70 0 0
0 0 0 0 102 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.5 -1.9 0 0 0
-0.5 3.7 -0.4 0 0 0
-1.9 -0.4 5.1 0 0 0
0 0 0 14.3 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9
Shear Modulus GV
94 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.19

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
23.81 0.00 -0.00
-0.00 29.65 0.00
0.00 0.00 26.64
Dielectric Tensor εij (total)
28.62 -0.00 0.00
-0.00 43.20 0.00
0.00 0.00 38.68
Polycrystalline dielectric constant εpoly
(electronic contribution)
26.70
Polycrystalline dielectric constant εpoly
(total)
36.83
Refractive Index n
5.17
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Se
Final Energy/Atom
-5.4940 eV
Corrected Energy
-32.9643 eV
-32.9643 eV = -32.9643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25680
  • 42041
  • 42115
  • 633489
  • 44751

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)