material

PrAs3

ID:

mp-977224

DOI:

10.17188/1315540


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
Non-magnetic
Formation Energy / Atom
-0.528 eV

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

Energy Above Hull / Atom
0.218 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
6.80 g/cm3

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

Decomposes To
PrAs + As
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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:
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 1> <1 1 1> 311.3
AlN (mp-661) <1 0 0> <1 0 0> 219.7
AlN (mp-661) <1 0 1> <1 1 0> 141.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 84.7
GaAs (mp-2534) <1 0 0> <1 0 0> 159.7
GaAs (mp-2534) <1 1 1> <1 1 1> 242.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 39.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 103.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 254.2
AlN (mp-661) <0 0 1> <1 1 1> 34.6
AlN (mp-661) <1 1 0> <1 0 0> 299.5
GaN (mp-804) <0 0 1> <1 0 0> 139.8
GaN (mp-804) <1 1 0> <1 1 1> 172.9
GaN (mp-804) <1 1 1> <1 0 0> 159.7
CeO2 (mp-20194) <1 0 0> <1 1 1> 242.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 56.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 113.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 239.6
KCl (mp-23193) <1 0 0> <1 0 0> 39.9
KCl (mp-23193) <1 1 0> <1 1 0> 56.5
GaN (mp-804) <1 0 0> <1 0 0> 99.8
GaN (mp-804) <1 0 1> <1 1 1> 138.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 254.2
DyScO3 (mp-31120) <0 1 0> <1 1 1> 172.9
InAs (mp-20305) <1 0 0> <1 0 0> 39.9
InAs (mp-20305) <1 1 0> <1 1 0> 56.5
InAs (mp-20305) <1 1 1> <1 0 0> 199.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 299.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 159.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 319.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 254.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 159.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 242.1
CdS (mp-672) <0 0 1> <1 1 1> 103.8
CdS (mp-672) <1 1 0> <1 1 0> 310.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 79.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 254.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 242.1
LiF (mp-1138) <1 1 0> <1 1 0> 254.2
CdS (mp-672) <1 0 0> <1 0 0> 259.6
Te2W (mp-22693) <0 0 1> <1 1 0> 113.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 138.3
TePb (mp-19717) <1 0 0> <1 0 0> 179.7
TePb (mp-19717) <1 1 1> <1 1 1> 311.3
LiF (mp-1138) <1 0 0> <1 0 0> 79.9
Te2W (mp-22693) <1 0 0> <1 1 0> 197.7
Te2W (mp-22693) <1 0 1> <1 1 0> 197.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 99.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 172.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 197.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 71 71 0 0 0
71 77 71 0 0 0
71 71 77 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
112.1 -53.8 -53.8 0 0 0
-53.8 112.1 -53.8 0 0 0
-53.8 -53.8 112.1 0 0 0
0 0 0 34.1 0 0
0 0 0 0 34.1 0
0 0 0 0 0 34.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
9.42
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
SmPa3 (mp-978511) 0.0000 0.233 2
Mg3Hg (mp-978282) 0.0000 0.027 2
Nd3Sm (mp-974066) 0.0000 0.007 2
Ho3Pu (mp-1006115) 0.0000 0.132 2
Ac3Sn (mp-861939) 0.0000 0.000 2
U (mp-1008669) 0.0000 0.382 1
Rh (mp-74) 0.0000 0.000 1
Pb (mp-20483) 0.0000 0.000 1
Mg (mp-1056702) 0.0000 0.122 1
N2 (mp-1056857) 0.0000 0.000 1
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: Pr_3 As
Final Energy/Atom
-5.2179 eV
Corrected Energy
-20.8715 eV
-20.8715 eV = -20.8715 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)