material

Th3P4

ID:

mp-1347

DOI:

10.17188/1189608


Tags: Thorium phosphide (3/4)

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
-1.436 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
8.43 g/cm3

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

Decomposes To
Stable
Band Gap
0.260 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
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 ↑ ↓

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.5
Ge (mp-32) <1 0 0> <1 0 0> 0.000 299.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.012 211.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 149.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.022 299.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.027 211.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.053 299.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.118 105.7
Ni (mp-23) <1 1 0> <1 1 0> 0.139 105.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.179 149.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.185 149.5
C (mp-48) <0 0 1> <1 1 0> 0.186 105.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.273 299.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.283 149.5
Al (mp-134) <1 1 0> <1 1 0> 0.299 211.5
Al (mp-134) <1 0 0> <1 0 0> 0.303 149.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.379 211.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.452 105.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.457 74.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.491 299.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.498 105.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.504 74.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.579 299.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.615 129.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.617 105.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.625 74.8
Ag (mp-124) <1 0 0> <1 1 1> 0.627 259.0
Au (mp-81) <1 0 0> <1 1 1> 0.689 259.0
Cu (mp-30) <1 1 1> <1 0 0> 0.776 224.3
C (mp-66) <1 1 1> <1 0 0> 0.782 224.3
LaF3 (mp-905) <0 0 1> <1 0 0> 0.805 224.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.808 224.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.974 105.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.985 74.8
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.992 211.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.993 299.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 1.049 224.3
GaSb (mp-1156) <1 1 0> <1 1 0> 1.102 105.7
GaSb (mp-1156) <1 0 0> <1 0 0> 1.115 74.8
PbS (mp-21276) <1 1 0> <1 1 0> 1.178 105.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 1.180 299.0
PbS (mp-21276) <1 0 0> <1 0 0> 1.192 74.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 1.243 149.5
PbSe (mp-2201) <1 1 0> <1 1 0> 1.272 105.7
PbSe (mp-2201) <1 0 0> <1 0 0> 1.287 74.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 1.427 224.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 1.532 211.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 1.566 299.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 2.807 149.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 67 67 0 0 0
67 190 67 0 0 0
67 67 190 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.7 -1.7 0 0 0
-1.7 6.5 -1.7 0 0 0
-1.7 -1.7 6.5 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Shear Modulus GV
58 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pa3As4 (mp-2622) 0.0102 0.000 2
U3Bi4 (mp-23196) 0.0220 0.090 2
Pa3Sb4 (mp-19987) 0.0181 0.000 2
U3As4 (mp-606) 0.0104 0.000 2
Th3As4 (mp-382) 0.0140 0.000 2
Nd2UTe4 (mp-33312) 0.1968 0.066 3
Ce3AsS3 (mp-675514) 0.1939 0.038 3
Ce2USe4 (mp-676083) 0.2169 0.031 3
Ce2UTe4 (mp-676497) 0.1699 0.040 3
EuYb2S4 (mp-676878) 0.1913 0.932 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
14
U Values
--
Pseudopotentials
VASP PAW: P Th
Final Energy/Atom
-7.7015 eV
Corrected Energy
-107.8210 eV
-107.8210 eV = -107.8210 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25724
  • 648198
  • 648207

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)