material

MnAu2

ID:

mp-11252

DOI:

10.17188/1187675


Tags: Gold manganese (2/1)

Material Details

Final Magnetic Moment
4.065 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
-0.108 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
14.57 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.002 149.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.006 172.9
Cu (mp-30) <1 1 1> <1 0 0> 0.006 90.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.008 334.2
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.012 129.1
Au (mp-81) <1 1 1> <0 0 1> 0.012 242.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.016 129.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.021 57.6
Mg (mp-153) <1 0 1> <1 1 0> 0.023 170.5
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.023 161.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.029 230.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.035 57.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.035 57.6
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.035 309.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.036 334.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.037 103.7
BN (mp-984) <0 0 1> <0 0 1> 0.040 115.2
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.044 271.3
GaN (mp-804) <1 0 1> <1 1 0> 0.045 170.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.045 115.2
Cu (mp-30) <1 0 0> <0 0 1> 0.051 103.7
C (mp-48) <1 0 1> <1 0 1> 0.052 258.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.052 230.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.054 180.9
Ag (mp-124) <1 1 1> <0 0 1> 0.056 242.0
GaN (mp-804) <0 0 1> <1 0 1> 0.056 161.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.064 311.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.069 103.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.069 242.0
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.069 172.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.070 129.1
BN (mp-984) <1 0 1> <1 1 0> 0.076 341.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.080 213.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.080 90.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.081 230.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.081 271.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.081 271.3
Mg (mp-153) <1 0 0> <0 0 1> 0.086 184.4
Ni (mp-23) <1 1 0> <1 0 1> 0.089 193.7
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.092 230.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.094 195.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.094 271.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.096 288.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.097 242.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.098 290.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.103 271.3
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.103 150.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.116 103.7
Ag (mp-124) <1 1 0> <1 0 1> 0.119 96.8
GaSb (mp-1156) <1 1 1> <1 0 0> 0.122 271.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 122 110 0 0 0
122 131 110 0 0 0
110 110 172 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
62.5 -53.6 -5.7 0 0 0
-53.6 62.5 -5.7 0 0 0
-5.7 -5.7 13.2 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 12.5
Shear Modulus GV
44 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
9.17
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Au
Final Energy/Atom
-5.3442 eV
Corrected Energy
-16.0326 eV
-16.0326 eV = -16.0326 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 612163
  • 657181
  • 58549
  • 612157

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)