material

Fe(SiP)4

ID:

mp-9198

DOI:

10.17188/1313040


Tags: High pressure experimental phase Iron silicide phosphide (1/4/4)

Material Details

Final Magnetic Moment
0.001 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
-0.285 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
3.36 g/cm3

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

Decomposes To
Stable
Band Gap
1.023 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
GaAs (mp-2534) <1 0 0> <0 1 1> 0.001 231.3
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.003 231.3
CdTe (mp-406) <1 1 0> <0 1 0> 0.006 248.6
InSb (mp-20012) <1 1 0> <0 1 0> 0.007 248.6
Au (mp-81) <1 1 0> <0 1 0> 0.009 221.0
Ag (mp-124) <1 1 0> <0 1 0> 0.014 221.0
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 0.017 136.3
Ge (mp-32) <1 0 0> <0 1 1> 0.019 231.3
Fe2O3 (mp-24972) <1 1 1> <1 -1 0> 0.032 250.9
C (mp-48) <1 1 1> <0 1 1> 0.057 269.9
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.058 248.6
LiTaO3 (mp-3666) <1 1 0> <1 -1 1> 0.062 249.7
LiF (mp-1138) <1 0 0> <0 1 1> 0.062 115.7
Ni (mp-23) <1 0 0> <1 0 -1> 0.065 136.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.067 102.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.072 168.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.072 168.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 0.076 136.3
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.084 82.9
InSb (mp-20012) <1 1 1> <1 0 -1> 0.086 306.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.086 165.7
WS2 (mp-224) <1 0 0> <0 1 1> 0.088 269.9
BN (mp-984) <0 0 1> <1 -1 0> 0.092 179.2
CdTe (mp-406) <1 1 1> <1 0 -1> 0.098 306.7
TeO2 (mp-2125) <1 1 0> <1 -1 -1> 0.105 297.4
Mg (mp-153) <0 0 1> <1 0 0> 0.106 168.3
Al (mp-134) <1 0 0> <0 1 1> 0.113 115.7
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.117 154.2
GaTe (mp-542812) <1 0 0> <1 0 -1> 0.120 136.3
Ga2O3 (mp-886) <1 1 1> <0 1 -1> 0.124 257.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.125 165.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.125 179.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.132 179.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.142 302.9
Te2W (mp-22693) <1 1 1> <0 0 1> 0.146 230.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.149 332.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.149 235.6
AlN (mp-661) <0 0 1> <1 -1 0> 0.153 179.2
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.155 245.6
TiO2 (mp-390) <1 1 0> <1 -1 -1> 0.159 260.2
Fe2O3 (mp-24972) <1 1 0> <1 -1 1> 0.159 249.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.165 235.6
CdS (mp-672) <0 0 1> <1 0 -1> 0.165 136.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.176 179.0
BN (mp-984) <1 0 1> <1 -1 0> 0.180 179.2
GaN (mp-804) <0 0 1> <1 0 0> 0.180 168.3
LaAlO3 (mp-2920) <0 0 1> <1 -1 0> 0.183 179.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.184 204.6
GaTe (mp-542812) <1 0 1> <1 -1 -1> 0.188 297.4
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.195 115.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 40 79 -6 11 13
40 249 57 11 -13 -29
79 57 207 -8 4 6
-6 11 -8 106 1 -10
11 -13 4 1 114 -14
13 -29 6 -10 -14 83
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.6 -1.8 0.1 -0.6 -1
-0.6 4.7 -1.2 -0.5 0.9 1.9
-1.8 -1.2 5.9 0.4 -0.2 -0.6
0.1 -0.5 0.4 9.7 0 0.9
-0.6 0.9 -0.2 0 9.2 1.9
-1 1.9 -0.6 0.9 1.9 13.3
Shear Modulus GV
94 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.06225 0.00758 0.05314 -0.02236 -0.00484 0.02470
0.02470 0.00694 -0.05983 0.01685 -0.02236 0.00758
-0.00484 0.01685 -0.13299 -0.05983 0.05314 -0.02236
Piezoelectric Modulus ‖eijmax
0.16931 C/m2
Crystallographic Direction vmax
-0.31586
-0.94794
0.04054

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
16.42 0.15 0.57
0.15 16.73 0.07
0.57 0.07 17.56
Dielectric Tensor εij (total)
19.99 0.04 1.13
0.04 19.69 0.80
1.13 0.80 22.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.63
Polycrystalline dielectric constant εpoly
(total)
5.63
Refractive Index n
2.37
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li9V5(Si5O16)2 (mp-863919) 0.4143 0.095 4
LiMnSnO4 (mp-770037) 0.3958 0.001 4
LiNiSnO4 (mp-771613) 0.4071 0.008 4
Li2Mn3NbO8 (mp-775745) 0.3912 0.064 4
Li2Mn3SbO8 (mp-776741) 0.3900 0.034 4
FeP4 (mp-570553) 0.3886 0.000 2
NiP4 (mp-769108) 0.3559 0.076 2
FeP4 (mp-27164) 0.3210 0.000 2
NiP4 (mp-770274) 0.4125 0.075 2
P4Ru (mp-27173) 0.4155 0.000 2
Si4P4Ru (mp-14983) 0.1662 0.000 3
Sr(As3Pt2)2 (mp-14500) 0.4193 0.000 3
Co(SiP)3 (mp-29187) 0.1647 0.000 3
Si3P2Pt (mp-29157) 0.3243 0.000 3
Ba(As3Pt2)2 (mp-14501) 0.4233 0.000 3
Li4Mn2Fe3Ni3O16 (mp-766768) 0.4798 0.082 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.4794 0.067 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.4681 0.062 5
Li4Ti3Mn2Ni3O16 (mp-771397) 0.4756 0.064 5
Li4Fe3Ni3(SnO8)2 (mp-775686) 0.4708 0.028 5
Li3MnFeCo(PO4)3 (mp-764809) 0.7051 0.030 6
Li3MnFeCo(PO4)3 (mp-764867) 0.6983 0.015 6
Li3MnFeCo(PO4)3 (mp-764708) 0.7014 0.012 6
Li3MnFeCo(PO4)3 (mp-764931) 0.7032 0.015 6
Li3MnFeCo(PO4)3 (mp-764969) 0.6962 0.062 6
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
None
U Values
--
Pseudopotentials
VASP PAW: Si P Fe_pv
Final Energy/Atom
-6.0391 eV
Corrected Energy
-54.3515 eV
-54.3515 eV = -54.3515 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79005
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron silicide phosphide (1/4/4)

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)