material

MgZr3
ID:

mp-978270
DOI:

10.17188/1315885

Material Details

Final Magnetic Moment
0.102 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.033 eV

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

Energy Above Hull / Atom
0.039 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
5.46 g/cm3

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

Decomposes To
Mg149Zr + Zr
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
Mg (mp-153) <0 0 1> <0 0 1> 0.002 35.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 140.2
InP (mp-20351) <1 1 1> <0 0 1> 0.002 245.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.016 170.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.024 35.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.024 230.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.024 35.1
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.030 284.8
C (mp-48) <1 0 1> <1 0 1> 0.036 240.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.037 175.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.038 230.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.038 140.2
Ge (mp-32) <1 1 0> <1 0 0> 0.039 328.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.040 230.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.041 315.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.042 170.9
Al (mp-134) <1 1 0> <1 0 0> 0.043 230.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.043 315.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.046 170.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.047 192.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.049 105.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.051 328.8
SiC (mp-11714) <0 0 1> <1 0 1> 0.053 192.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.058 284.8
AlN (mp-661) <1 0 0> <1 1 1> 0.061 267.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.062 245.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.067 245.4
Si (mp-149) <1 1 0> <1 1 0> 0.068 170.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.071 328.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.071 175.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.072 315.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.074 170.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.077 164.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.079 284.8
MgO (mp-1265) <1 1 1> <1 1 0> 0.080 341.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.081 197.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.092 263.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.092 175.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.095 361.7
BN (mp-984) <0 0 1> <0 0 1> 0.100 105.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.100 245.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.105 65.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.105 105.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.108 32.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.110 170.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.111 245.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.123 230.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.127 280.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.131 284.8
AlN (mp-661) <0 0 1> <1 0 1> 0.132 144.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
127 59 54 0 0 0
59 127 54 0 0 0
54 54 129 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
10.9 -3.8 -3 0 0 0
-3.8 10.9 -3 0 0 0
-3 -3 10.2 0 0 0
0 0 0 28.3 0 0
0 0 0 0 28.3 0
0 0 0 0 0 29.6
Shear Modulus GV
35 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaCaMg6 (mp-1099110) 0.0202 0.110 3
Cr8Ni50Mo15W2 (mp-767372) 0.2501 0.028 4
CrFeCoNi (mp-1012640) 0.1791 0.118 4
CrFeCoNi (mp-1096923) 0.3857 0.193 4
Zn3Rh (mp-980200) 0.0120 0.012 2
K3Rb (mp-976115) 0.0133 0.022 2
Sc3In (mp-908953) 0.0080 0.000 2
Sc3In (mp-19713) 0.0054 0.000 2
LiMg3 (mp-1094602) 0.0068 0.026 2
Eu (mp-21462) 0.0359 0.046 1
Co (mp-987206) 0.0353 0.000 1
Co (mp-54) 0.0351 0.000 1
Na (mp-10172) 0.0352 0.000 1
Cs (mp-11832) 0.0352 0.035 1
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
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Zr_sv
Final Energy/Atom
-6.7770 eV
Corrected Energy
-54.2158 eV
Uncorrected energy = -54.2158 eV Corrected energy = -54.2158 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)