material

Yb(MnAs)2

ID:

mp-9592

DOI:

10.17188/1313360

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in volume during relaxation.

Tags: Ytterbium dimanganese diarsenide

Material Details

Final Magnetic Moment
5.149 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
-0.504 eV

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

Energy Above Hull / Atom
0.040 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
7.54 g/cm3

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

Decomposes To
Mn + MnAs + Yb4As3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 1 0> 0.001 191.1
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.001 191.1
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.001 238.9
Si (mp-149) <1 0 0> <1 1 0> 0.001 238.9
Si (mp-149) <1 1 0> <1 0 1> 0.005 339.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.006 339.2
SiC (mp-8062) <1 0 0> <1 1 0> 0.006 95.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.010 179.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 124.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.011 124.0
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.013 330.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.019 261.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.022 220.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.022 165.3
Mg (mp-153) <1 1 0> <0 0 1> 0.025 289.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.031 124.0
Mg (mp-153) <0 0 1> <0 0 1> 0.033 165.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.034 261.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.043 191.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.050 220.4
C (mp-48) <0 0 1> <0 0 1> 0.052 165.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.053 261.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.056 220.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.056 96.4
GaSb (mp-1156) <1 0 0> <1 1 0> 0.063 191.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.064 261.7
C (mp-48) <1 0 0> <1 0 1> 0.066 154.2
SiC (mp-8062) <1 1 0> <1 1 1> 0.070 298.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.072 165.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.072 275.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 165.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.073 137.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.074 261.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.077 248.7
Mg (mp-153) <1 1 1> <1 1 0> 0.086 238.9
C (mp-66) <1 1 1> <0 0 1> 0.087 261.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.093 191.1
MgO (mp-1265) <1 0 0> <1 1 0> 0.094 238.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.099 220.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.100 191.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.101 179.1
Au (mp-81) <1 1 0> <1 0 0> 0.104 248.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.105 137.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.106 143.4
Al (mp-134) <1 1 0> <1 0 0> 0.107 137.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.110 220.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.113 206.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.118 220.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.121 124.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.126 124.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 32 39 -19 0 0
32 104 39 19 0 0
39 39 124 0 0 0
-19 19 0 43 0 0
0 0 0 0 43 -19
0 0 0 0 -19 36
Compliance Tensor Sij (10-12Pa-1)
13.5 -4.5 -2.9 7.7 0 0
-4.5 13.5 -2.9 -7.7 0 0
-2.9 -2.9 9.9 0 0 0
7.7 -7.7 0 29.7 0 0
0 0 0 0 29.7 15.5
0 0 0 0 15.5 36.1
Shear Modulus GV
39 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
1.21
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mn_pv As Yb_2
Final Energy/Atom
-6.3367 eV
Corrected Energy
-31.6833 eV
-31.6833 eV = -31.6833 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100585

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)