material

Eu(FeP3)4

ID:

mp-20856

DOI:

10.17188/1196052


Tags: Europium iron phosphide (1/4/12)

Material Details

Final Magnetic Moment
5.437 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-0.296 eV

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

Energy Above Hull / Atom
0.249 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
5.21 g/cm3

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

Decomposes To
FeP4 + EuP3 + FeP2
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

Electronic Structure

Topological data for ICSD ID 79925 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 105.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 105.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.004 305.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 258.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 86.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.005 61.0
Mg (mp-153) <0 0 1> <1 1 1> 0.007 105.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.009 305.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.019 61.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.027 172.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.029 86.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.029 61.0
C (mp-48) <1 0 0> <1 1 0> 0.034 172.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.052 105.7
Ni (mp-23) <1 0 0> <1 0 0> 0.063 61.0
BN (mp-984) <0 0 1> <1 0 0> 0.064 305.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.067 244.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.072 244.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.076 258.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.080 305.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.083 305.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.114 105.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.121 86.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.128 305.0
CsI (mp-614603) <1 1 1> <1 1 1> 0.129 105.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.130 86.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.131 61.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.174 305.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.208 258.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.212 305.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.223 61.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.240 305.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.253 183.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.265 244.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.307 105.7
Al (mp-134) <1 1 0> <1 1 0> 0.312 258.8
Si (mp-149) <1 1 0> <1 1 0> 0.312 86.3
C (mp-48) <1 1 0> <1 0 0> 0.314 305.0
Si (mp-149) <1 0 0> <1 0 0> 0.316 61.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.327 86.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.331 61.0
Ge (mp-32) <1 0 0> <1 0 0> 0.334 305.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.362 86.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.365 61.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.368 86.3
Ag (mp-124) <1 0 0> <1 0 0> 0.387 305.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.399 244.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.414 244.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.450 258.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.456 258.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
308 72 72 0 0 0
72 308 72 0 0 0
72 72 308 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.7 -0.7 0 0 0
-0.7 3.6 -0.7 0 0 0
-0.7 -0.7 3.6 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
113 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La(FeP3)4 (mp-582295) 0.0347 0.000 3
Nd(FeP3)4 (mp-16431) 0.0179 0.000 3
Pr(FeP3)4 (mp-16430) 0.0273 0.000 3
Yb(FeP3)4 (mp-12956) 0.0116 0.000 3
Tb(FeP3)4 (mp-21041) 0.0313 0.000 3
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: Eu Fe_pv P
Final Energy/Atom
-6.9804 eV
Corrected Energy
-118.6661 eV
Uncorrected energy = -118.6661 eV Corrected energy = -118.6661 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79925
  • 631244
Submitted by
User remarks:
  • Europium iron phosphide (1/4/12)

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)