material

ZrMn2

ID:

mp-2116

DOI:

10.17188/1196426


Tags: Zirconium manganese (1/2)

Material Details

Final Magnetic Moment
3.174 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
-0.187 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
7.67 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 257.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 140.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 257.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 198.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.003 247.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 140.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 247.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 198.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 247.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.022 247.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.025 247.5
Ni (mp-23) <1 1 1> <1 1 1> 0.027 85.7
Ni (mp-23) <1 1 0> <1 1 0> 0.027 70.0
Ni (mp-23) <1 0 0> <1 0 0> 0.028 49.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.034 85.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.035 85.7
Ge (mp-32) <1 1 0> <1 1 0> 0.036 140.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.039 247.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.055 210.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.058 280.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.098 85.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.099 70.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.099 257.2
C (mp-48) <0 0 1> <1 1 0> 0.102 210.0
NaCl (mp-22862) <1 1 1> <1 1 0> 0.104 280.0
BN (mp-984) <0 0 1> <1 0 0> 0.107 346.5
Al (mp-134) <1 1 1> <1 1 1> 0.113 85.7
Al (mp-134) <1 1 0> <1 1 0> 0.114 70.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.118 280.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.122 247.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.166 346.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.179 346.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.181 280.0
Mg (mp-153) <0 0 1> <1 0 0> 0.186 346.5
AlN (mp-661) <1 0 0> <1 0 0> 0.195 247.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.206 85.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.207 70.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.242 198.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.242 280.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.245 247.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.289 85.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.297 140.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.329 210.0
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.335 171.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.343 280.0
C (mp-66) <1 0 0> <1 1 1> 0.348 257.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.359 247.5
AlN (mp-661) <0 0 1> <1 0 0> 0.381 297.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.386 148.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.392 198.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 142 142 0 0 0
142 255 142 0 0 0
142 142 255 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.3 -2.3 0 0 0
-2.3 6.5 -2.3 0 0 0
-2.3 -2.3 6.5 0 0 0
0 0 0 22.7 0 0
0 0 0 0 22.7 0
0 0 0 0 0 22.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Zr_sv
Final Energy/Atom
-9.1433 eV
Corrected Energy
-54.8599 eV
-54.8599 eV = -54.8599 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246489
  • 246490
  • 246491

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)