material

Yb(MnSb)2

ID:

mp-4836

DOI:

10.17188/1208433

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Ytterbium(II) dimanganese antimonide Ytterbium dimanganese diantimonide Ytterbium manganese antimonide (1/2/2)

Material Details

Final Magnetic Moment
8.714 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
-0.185 eV

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

Energy Above Hull / Atom
0.200 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
6.71 g/cm3

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

Decomposes To
Mn + YbSb2
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
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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 17.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.7
C (mp-48) <0 0 1> <0 0 1> 0.001 68.7
Ag (mp-124) <1 1 1> <0 0 1> 0.001 120.2
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.002 270.3
Au (mp-81) <1 1 1> <0 0 1> 0.003 120.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 223.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.005 234.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.005 68.7
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.006 265.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.008 51.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.010 223.2
Si (mp-149) <1 1 1> <0 0 1> 0.010 51.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.019 257.5
C (mp-66) <1 0 0> <1 0 0> 0.021 270.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.025 236.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.025 265.3
BN (mp-984) <0 0 1> <0 0 1> 0.025 154.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.028 326.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.028 257.5
NaCl (mp-22862) <1 0 0> <1 1 0> 0.030 292.6
BN (mp-984) <1 0 0> <1 1 0> 0.030 58.5
Cu (mp-30) <1 1 1> <0 0 1> 0.031 68.7
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.032 292.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.045 223.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.045 270.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.047 257.5
Ag (mp-124) <1 0 0> <1 1 0> 0.051 292.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.053 58.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.054 234.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.057 202.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.060 270.3
AlN (mp-661) <1 0 0> <1 1 0> 0.063 234.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.070 270.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.071 270.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.075 202.7
C (mp-66) <1 1 0> <1 0 0> 0.075 270.3
CaCO3 (mp-3953) <1 1 1> <1 0 1> 0.079 151.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.082 270.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.083 135.2
CaCO3 (mp-3953) <1 1 0> <1 0 1> 0.086 151.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.088 270.3
Au (mp-81) <1 0 0> <1 1 0> 0.091 292.6
PbS (mp-21276) <1 0 0> <1 1 0> 0.092 292.6
C (mp-48) <1 1 0> <1 1 0> 0.092 234.1
Mg (mp-153) <1 0 1> <0 0 1> 0.092 326.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.093 270.3
BN (mp-984) <1 1 1> <1 1 0> 0.096 234.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.098 270.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.099 270.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 21 32 10 0 0
21 51 32 -10 0 0
32 32 72 0 0 0
10 -10 0 26 0 0
0 0 0 0 26 10
0 0 0 0 10 15
Compliance Tensor Sij (10-12Pa-1)
34 -10.8 -10.4 -17.8 0 0
-10.8 34 -10.4 17.8 0 0
-10.4 -10.4 23.1 0 0 0
-17.8 17.8 0 52.6 0 0
0 0 0 0 52.6 -35.6
0 0 0 0 -35.6 89.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
2.03
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Sb Yb_2
Final Energy/Atom
-5.8040 eV
Corrected Energy
-29.0201 eV
-29.0201 eV = -29.0201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100586
  • 154763
  • 154764
  • 154765
  • 154766
  • 164402
  • 380376
  • 154762

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)