material

Yb(FeP3)4

ID:

mp-12956

DOI:

10.17188/1189288


Tags: Ytterbium iron tetraphosphide (1/4/3)

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
-0.562 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
5.41 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 85.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 60.5
Mg (mp-153) <0 0 1> <1 1 1> 0.016 104.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.021 85.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.021 60.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.022 256.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.039 85.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.060 302.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.077 256.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.077 302.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.084 181.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.090 256.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.096 302.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.098 60.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.104 104.9
Al (mp-134) <1 1 0> <1 1 0> 0.118 256.9
Si (mp-149) <1 1 0> <1 1 0> 0.118 85.6
Si (mp-149) <1 0 0> <1 0 0> 0.119 60.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.127 85.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.128 60.5
C (mp-48) <1 0 0> <1 1 0> 0.130 171.3
Ge (mp-32) <1 0 0> <1 0 0> 0.130 302.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.142 171.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.153 302.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.183 242.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.207 256.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.208 302.7
Ni (mp-23) <1 0 0> <1 0 0> 0.215 60.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.222 242.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.231 242.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.235 302.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.246 302.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.274 256.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.315 302.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.325 302.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.326 104.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.327 85.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.330 60.5
BN (mp-984) <1 1 0> <1 1 0> 0.348 171.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.389 171.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.395 302.7
Au (mp-81) <1 0 0> <1 0 0> 0.426 302.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.467 60.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.473 256.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.474 302.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.492 302.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.517 242.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.519 256.9
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.533 302.7
BN (mp-984) <1 1 1> <1 0 0> 0.541 242.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 76 76 -0 0 0
76 299 76 -0 -0 0
76 76 299 -0 0 0
-0 -0 -0 106 0 -0
0 -0 0 0 106 -0
0 0 0 -0 -0 106
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.8 -0.8 0 0 0
-0.8 3.7 -0.8 0 0 0
-0.8 -0.8 3.7 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
108 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: P Fe_pv Yb_2
Final Energy/Atom
-6.4585 eV
Corrected Energy
-109.7939 eV
-109.7939 eV = -109.7939 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 156464

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)