material

Mg2Rh

ID:

mp-12693

DOI:

10.17188/1189124


Tags: Magnesium rhodium (2/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.433 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
4.84 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> 0.001 83.3
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.004 169.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.007 208.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.009 52.0
GaN (mp-804) <1 0 1> <0 0 1> 0.010 114.5
GaN (mp-804) <1 0 0> <1 0 1> 0.010 33.8
Cu (mp-30) <1 0 0> <0 0 1> 0.015 52.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.024 260.2
BN (mp-984) <1 0 1> <1 0 0> 0.026 161.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.026 318.8
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.035 91.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.039 145.7
BN (mp-984) <1 1 1> <0 0 1> 0.039 135.3
GaN (mp-804) <1 1 0> <1 1 1> 0.044 233.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.046 161.0
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.049 233.6
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.049 280.3
Au (mp-81) <1 1 0> <0 0 1> 0.050 270.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.051 218.6
AlN (mp-661) <1 1 1> <1 0 1> 0.057 169.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.061 166.5
Ag (mp-124) <1 1 0> <0 0 1> 0.062 270.6
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.072 281.0
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.074 169.2
AlN (mp-661) <1 1 0> <1 0 0> 0.079 161.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.084 239.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.088 322.7
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.088 135.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.093 338.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.093 135.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.095 135.3
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.098 67.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.100 322.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.103 161.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.103 301.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.107 322.7
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.113 338.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.115 322.1
Mg (mp-153) <1 0 1> <0 0 1> 0.117 114.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.118 166.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.120 291.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.122 225.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.122 318.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.123 301.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.123 93.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.126 166.5
Mg (mp-153) <1 0 0> <1 0 1> 0.126 33.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.129 64.4
GaN (mp-804) <1 1 1> <1 0 1> 0.129 304.6
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.151 304.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 56 54 0 0 0
56 143 54 -0 0 0
54 54 57 0 0 0
0 -0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
10.9 -0.6 -9.8 0 0 0
-0.6 10.9 -9.8 0 0 0
-9.8 -9.8 36 0 0 0
0 0 0 17.3 0 0
0 0 0 0 17.3 0
0 0 0 0 0 16.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
2.65
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Rh_pv
Final Energy/Atom
-3.9449 eV
Corrected Energy
-11.8348 eV
-11.8348 eV = -11.8348 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54254

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)