material

MnVAs
ID:

mp-20791
DOI:

10.17188/1195981

Tags: Manganese vanadium arsenide (1/1/1)

Material Details

Final Magnetic Moment
6.372 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
-0.253 eV

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

Energy Above Hull / Atom
0.099 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
6.90 g/cm3

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

Decomposes To
MnAs + MnV + VAs
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> -0.006 201.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.004 188.2
Mg (mp-153) <1 1 1> <0 0 1> -0.001 121.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.000 53.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.003 121.0
GaTe (mp-542812) <0 0 1> <1 1 0> 0.004 302.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.006 174.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.007 134.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.010 166.2
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.013 282.3
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.013 72.4
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.014 228.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.018 237.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.019 308.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.019 121.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.019 107.6
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.022 309.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.022 134.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.026 67.2
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.027 235.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.029 308.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.033 53.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.033 67.2
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.037 235.1
C (mp-48) <1 0 1> <1 1 1> 0.039 180.9
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.039 282.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.039 71.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.042 235.1
GaN (mp-804) <1 1 1> <0 0 1> 0.044 121.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.050 166.2
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.053 302.3
C (mp-48) <1 0 0> <0 0 1> 0.056 174.8
Si (mp-149) <1 0 0> <0 0 1> 0.070 121.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.073 121.0
Ni (mp-23) <1 1 0> <1 0 1> 0.074 245.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.076 121.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.077 295.8
Ge (mp-32) <1 0 0> <0 0 1> 0.078 67.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.079 261.2
GaN (mp-804) <1 1 0> <1 1 1> 0.079 144.7
GaN (mp-804) <0 0 1> <1 0 0> 0.081 71.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.081 308.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.081 308.7
CsI (mp-614603) <1 1 1> <1 0 0> 0.082 213.7
Si (mp-149) <1 1 1> <1 0 0> 0.083 308.7
GaN (mp-804) <1 0 0> <1 1 0> 0.090 33.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.090 228.6
C (mp-48) <0 0 1> <1 0 0> 0.090 47.5
Ni (mp-23) <1 1 1> <1 0 0> 0.097 190.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.097 213.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
116 126 66 0 0 0
126 116 66 0 0 0
66 66 214 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
-51.3 56.2 -1.5 0 0 0
56.2 -51.3 -1.5 0 0 0
-1.5 -1.5 5.6 0 0 0
0 0 0 120.3 0 0
0 0 0 0 120.3 0
0 0 0 0 0 18.9
Shear Modulus GV
26 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
-3.42
Poisson's Ratio
0.28

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2As (mp-20552) 0.1362 0.076 2
Ca2Sb (mp-9925) 0.2730 0.000 2
Ca2Bi (mp-569535) 0.2359 0.000 2
Sr2Sb (mp-15624) 0.3687 0.029 2
Sr2Bi (mp-29619) 0.3428 0.024 2
ErMgSn (mp-862993) 0.1842 0.000 3
DyMgSn (mp-867348) 0.1687 0.000 3
MnCuAs (mp-1018800) 0.1522 0.167 3
BaMgSn (mp-1018654) 0.2955 0.425 3
HoMgSn (mp-977388) 0.1767 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Mn_pv As
Final Energy/Atom
-7.8852 eV
Corrected Energy
-47.3111 eV
-47.3111 eV = -47.3111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44009
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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)