material

Mn(AsO2)2

ID:

mp-761310

DOI:

10.17188/1291806


Material Details

Final Magnetic Moment
20.000 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
-1.770 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
3.98 g/cm3

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

Decomposes To
Stable
Band Gap
1.969 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
P42/mbc [135]
Hall
-P 4c 2ab
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 152.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.004 152.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.006 76.1
Ni (mp-23) <1 0 0> <1 0 1> 0.008 183.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.009 76.1
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.009 275.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.010 72.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.010 304.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.015 218.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.017 275.5
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.019 152.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.020 76.1
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.022 205.9
Mg (mp-153) <1 0 1> <1 0 0> 0.023 205.9
BN (mp-984) <0 0 1> <1 0 0> 0.029 154.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.030 257.3
AlN (mp-661) <1 0 0> <1 1 0> 0.033 218.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.038 257.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.041 218.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.041 218.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.044 218.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.045 154.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.050 152.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.051 275.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.051 205.9
BN (mp-984) <1 1 1> <1 0 1> 0.055 275.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.058 291.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.058 218.3
TiO2 (mp-390) <1 0 1> <1 0 1> 0.058 275.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.059 76.1
Ag (mp-124) <1 1 0> <1 1 0> 0.060 72.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.060 304.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.074 218.3
Ni (mp-23) <1 1 1> <1 0 0> 0.075 257.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.077 76.1
Si (mp-149) <1 0 0> <0 0 1> 0.080 152.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.082 218.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.084 152.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.095 152.1
Au (mp-81) <1 1 0> <1 1 0> 0.096 72.8
GaN (mp-804) <1 0 1> <1 0 0> 0.099 205.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.102 76.1
C (mp-48) <1 1 1> <1 0 1> 0.113 275.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.116 275.5
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.116 91.8
C (mp-48) <0 0 1> <1 0 1> 0.118 275.5
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.127 275.5
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.132 210.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.134 228.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.146 304.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 26 26 0 0 0
26 58 50 0 0 0
26 50 58 0 0 0
0 0 0 36 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.4 -2.4 0 0 0
-2.4 63.5 -53.1 0 0 0
-2.4 -53.1 63.5 0 0 0
0 0 0 27.9 0 0
0 0 0 0 42.9 0
0 0 0 0 0 42.9
Shear Modulus GV
25 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
4.41
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv As O
Final Energy/Atom
-6.5882 eV
Corrected Energy
-202.4292 eV
-202.4292 eV = -184.4692 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)