material

YbAs

ID:

mp-600

DOI:

10.17188/1277222


Tags: High pressure experimental phase Ytterbium arsenide (1/1) Ytterbium arsenide

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
FM
Formation Energy / Atom
-0.809 eV

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

Energy Above Hull / Atom
0.214 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
7.74 g/cm3

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

Decomposes To
Yb4As3 + 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
AlN (mp-661) <1 1 0> <1 1 0> 302.4
AlN (mp-661) <1 1 1> <1 1 0> 201.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 320.8
GaN (mp-804) <1 1 0> <1 0 0> 320.8
AlN (mp-661) <0 0 1> <1 0 0> 178.2
AlN (mp-661) <1 0 0> <1 1 0> 252.0
AlN (mp-661) <1 0 1> <1 1 0> 252.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 142.6
GaAs (mp-2534) <1 0 0> <1 0 0> 285.1
GaN (mp-804) <0 0 1> <1 1 0> 252.0
GaN (mp-804) <1 0 0> <1 0 0> 178.2
GaN (mp-804) <1 0 1> <1 0 0> 213.9
GaN (mp-804) <1 1 1> <1 1 0> 151.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 106.9
SiO2 (mp-6930) <1 0 0> <1 1 1> 246.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 308.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 249.5
KCl (mp-23193) <1 0 0> <1 0 0> 320.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 320.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 142.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 246.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 142.6
InAs (mp-20305) <1 0 0> <1 0 0> 320.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 285.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 201.6
CdS (mp-672) <0 0 1> <1 1 1> 61.7
Te2W (mp-22693) <0 0 1> <1 1 0> 201.6
Te2W (mp-22693) <0 1 1> <1 1 0> 302.4
CdS (mp-672) <1 0 0> <1 0 0> 178.2
CdS (mp-672) <1 1 0> <1 1 1> 308.7
LiF (mp-1138) <1 0 0> <1 0 0> 285.1
YVO4 (mp-19133) <0 0 1> <1 1 1> 308.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 356.4
GaSe (mp-1943) <0 0 1> <1 0 0> 320.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 185.2
TePb (mp-19717) <1 0 0> <1 0 0> 178.2
Ag (mp-124) <1 0 0> <1 0 0> 35.6
Ag (mp-124) <1 1 0> <1 1 0> 50.4
Ag (mp-124) <1 1 1> <1 0 0> 178.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 61.7
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 249.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 61.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 302.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 142.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 185.2
CdTe (mp-406) <1 0 0> <1 0 0> 178.2
Al (mp-134) <1 0 0> <1 0 0> 142.6
Al (mp-134) <1 1 0> <1 1 0> 201.6
Al (mp-134) <1 1 1> <1 1 1> 246.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 308.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 12 12 0 0 0
12 99 12 0 0 0
12 12 99 0 0 0
0 0 0 -15 0 0
0 0 0 0 -15 0
0 0 0 0 0 -15
Compliance Tensor Sij (10-12Pa-1)
10.3 -1.1 -1.1 0 0 0
-1.1 10.3 -1.1 0 0 0
-1.1 -1.1 10.3 0 0 0
0 0 0 -68.1 0 0
0 0 0 0 -68.1 0
0 0 0 0 0 -68.1
Shear Modulus GV
9 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
-32 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
-11 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
-6.36
Poisson's Ratio
0.65

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
PrN (mp-343) 0.0000 0.000 2
LuN (mp-1102) 0.0000 0.000 2
DyP (mp-2014) 0.0000 0.000 2
PuTe (mp-1556) 0.0000 0.000 2
CeSe (mp-2563) 0.0000 0.000 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 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: As Yb_2
Final Energy/Atom
-3.9022 eV
Corrected Energy
-7.8043 eV
-7.8043 eV = -7.8043 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611590
  • 43650
  • 44088
  • 656996
Submitted by
User remarks:
  • High pressure experimental phase
  • Ytterbium arsenide

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)