material

GdP5
ID:

mp-680742
DOI:

10.17188/1283725

Tags: Gadolinium phosphide (1/5)

Material Details

Final Magnetic Moment
-13.991 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.536 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
4.19 g/cm3

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

Decomposes To
Stable
Band Gap
0.014 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 288.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 154.2
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 257.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 51.4
LaAlO3 (mp-2920) <1 1 0> <1 0 -1> 123.3
AlN (mp-661) <0 0 1> <1 0 0> 51.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 205.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 205.6
GaAs (mp-2534) <1 0 0> <0 1 0> 364.0
AlN (mp-661) <1 0 0> <0 0 1> 46.9
AlN (mp-661) <1 0 1> <0 1 0> 286.0
AlN (mp-661) <1 1 0> <0 0 1> 187.7
AlN (mp-661) <1 1 1> <1 1 -1> 200.7
GaN (mp-804) <0 0 1> <0 0 1> 187.7
GaN (mp-804) <1 0 0> <1 0 1> 153.5
GaN (mp-804) <1 1 0> <1 0 1> 230.2
GaN (mp-804) <1 1 1> <1 0 0> 205.6
GaAs (mp-2534) <1 1 0> <1 0 1> 230.2
GaAs (mp-2534) <1 1 1> <1 0 1> 230.2
BaF2 (mp-1029) <1 0 0> <1 0 -1> 123.3
BaF2 (mp-1029) <1 1 0> <0 1 0> 234.0
SiO2 (mp-6930) <0 0 1> <0 1 1> 107.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 140.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 288.1
SiO2 (mp-6930) <1 1 1> <1 1 -1> 267.6
GaN (mp-804) <1 0 1> <0 1 0> 260.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 187.7
KCl (mp-23193) <1 0 0> <1 0 -1> 123.3
KCl (mp-23193) <1 1 0> <0 1 0> 234.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 154.2
DyScO3 (mp-31120) <0 1 0> <0 1 0> 130.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 281.5
DyScO3 (mp-31120) <1 1 1> <0 1 0> 208.0
InAs (mp-20305) <1 1 1> <0 1 1> 321.9
ZnSe (mp-1190) <1 0 0> <0 1 0> 364.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 230.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 230.2
DyScO3 (mp-31120) <1 0 0> <1 0 1> 230.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 308.5
InAs (mp-20305) <1 1 0> <1 1 -1> 267.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 230.2
CdS (mp-672) <0 0 1> <0 1 0> 338.0
CdS (mp-672) <1 0 0> <0 1 0> 234.0
CdS (mp-672) <1 1 1> <1 0 -1> 308.2
KTaO3 (mp-3614) <1 1 0> <0 1 0> 208.0
LiF (mp-1138) <1 0 0> <1 0 1> 230.2
Te2W (mp-22693) <0 0 1> <1 0 0> 205.6
Te2W (mp-22693) <1 0 0> <1 0 -1> 308.2
CdS (mp-672) <1 0 1> <0 1 0> 130.0
LiF (mp-1138) <1 1 0> <0 1 0> 208.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmP5 (mp-9849) 0.0895 0.000 2
DyP5 (mp-9850) 0.0936 0.000 2
HoP5 (mp-9851) 0.1037 0.004 2
YP5 (mp-9854) 0.0968 0.000 2
NdP5 (mp-7332) 0.1006 0.000 2
TlAgAs2PbS5 (mp-677611) 0.7107 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Gd P
Final Energy/Atom
-7.3901 eV
Corrected Energy
-88.6815 eV
-88.6815 eV = -88.6815 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 114
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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)