material

Yb(MgSb)2

ID:

mp-10996

DOI:

10.17188/1187506


Tags: Ytterbium magnesium antimonide (1/2/2)

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
-0.719 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
5.39 g/cm3

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

Decomposes To
Stable
Band Gap
0.684 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 133.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 76.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 76.0
Au (mp-81) <1 1 1> <0 0 1> 0.002 360.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 57.0
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.003 256.5
AlN (mp-661) <1 0 1> <1 0 1> 0.004 160.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 76.0
Ag (mp-124) <1 1 1> <0 0 1> 0.005 360.9
AlN (mp-661) <1 1 1> <1 1 1> 0.007 256.5
AlN (mp-661) <1 0 0> <1 0 0> 0.007 141.4
AlN (mp-661) <1 1 0> <1 1 0> 0.007 244.9
AlN (mp-661) <0 0 1> <0 0 1> 0.008 76.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.009 282.8
GaN (mp-804) <0 0 1> <0 0 1> 0.009 171.0
InP (mp-20351) <1 1 1> <0 0 1> 0.010 246.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.012 57.0
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.030 128.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.031 133.0
BN (mp-984) <0 0 1> <0 0 1> 0.037 171.0
C (mp-48) <0 0 1> <0 0 1> 0.038 133.0
Ge (mp-32) <1 1 1> <0 0 1> 0.043 57.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.045 183.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.047 244.9
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.049 280.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.053 76.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.056 141.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.057 244.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.060 246.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.061 176.8
Ni (mp-23) <1 0 0> <1 0 1> 0.062 280.9
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.064 256.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.070 318.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.073 320.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.074 176.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.091 282.8
SiC (mp-7631) <1 1 1> <1 1 0> 0.093 244.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.097 247.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.098 303.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.100 244.9
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.105 128.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.106 303.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.114 303.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.115 57.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.122 95.0
BN (mp-984) <1 0 0> <1 0 0> 0.123 176.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.126 122.5
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.129 320.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.129 120.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.133 183.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 27 21 4 0 0
27 81 21 -4 0 0
21 21 68 -0 0 0
4 -4 -0 29 0 0
0 0 0 0 29 4
0 0 0 0 4 27
Compliance Tensor Sij (10-12Pa-1)
14.7 -4.2 -3.3 -2.7 0 0
-4.2 14.7 -3.3 2.7 0 0
-3.3 -3.3 16.7 0 0 0
-2.7 2.7 0 35.1 0 0
0 0 0 0 35.1 -5.5
0 0 0 0 -5.5 37.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sb Yb_2
Final Energy/Atom
-3.3123 eV
Corrected Energy
-16.5616 eV
-16.5616 eV = -16.5616 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412655

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)