material

Ca2ZnRh

ID:

mp-867854

DOI:

10.17188/1312218


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
Non-magnetic
Formation Energy / Atom
-0.274 eV

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

Energy Above Hull / Atom
0.012 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
4.64 g/cm3

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

Decomposes To
CaZn2 + Ca2Rh + CaRh2
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
AlN (mp-661) <1 0 0> <1 0 0> 0.001 251.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.002 283.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 71.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.004 260.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.004 86.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.007 86.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.009 283.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 251.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.016 150.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.021 283.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 283.9
Ge (mp-32) <1 1 0> <1 1 0> 0.022 142.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.023 86.9
AlN (mp-661) <0 0 1> <1 1 1> 0.023 260.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.023 86.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.024 251.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.038 251.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.046 212.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.051 251.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.051 251.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.055 142.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.055 200.8
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.063 283.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.072 251.0
GaAs (mp-2534) <1 1 1> <1 1 0> 0.081 283.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.082 150.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.083 142.0
NaCl (mp-22862) <1 1 1> <1 1 0> 0.083 283.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.084 283.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.088 251.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.089 212.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.090 260.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.092 212.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.102 212.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.104 200.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.104 260.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.117 86.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.122 260.8
C (mp-66) <1 0 0> <1 0 0> 0.123 50.2
Ge (mp-32) <1 1 1> <1 1 0> 0.124 283.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.126 200.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.127 251.0
C (mp-66) <1 1 0> <1 1 0> 0.131 71.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.132 251.0
C (mp-66) <1 1 1> <1 1 1> 0.133 86.9
Ni (mp-23) <1 0 0> <1 0 0> 0.136 50.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.142 212.9
Ni (mp-23) <1 1 0> <1 1 0> 0.145 71.0
Ni (mp-23) <1 1 1> <1 1 1> 0.148 86.9
SiC (mp-11714) <1 1 0> <1 1 0> 0.151 212.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 41 41 0 0 0
41 63 41 0 0 0
41 41 63 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
32.6 -12.9 -12.9 0 0 0
-12.9 32.6 -12.9 0 0 0
-12.9 -12.9 32.6 0 0 0
0 0 0 38.8 0 0
0 0 0 0 38.8 0
0 0 0 0 0 38.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Os (mp-980006) 0.0000 0.230 2
SmCd3 (mp-867158) 0.0000 0.006 2
Li3Sm (mp-977286) 0.0000 0.208 2
Na3Bi (mp-977189) 0.0000 0.014 2
V3Mo (mp-972071) 0.0000 0.000 2
Pm2CdSi (mp-863654) 0.0000 0.000 3
HoHfOs2 (mp-981392) 0.0000 0.000 3
NaAcHg2 (mp-864806) 0.0000 0.000 3
Cd2RhPt (mp-865929) 0.0000 0.000 3
Sc2GaAu (mp-972898) 0.0000 0.007 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: Ca_sv Zn Rh_pv
Final Energy/Atom
-3.4429 eV
Corrected Energy
-13.7714 eV
-13.7714 eV = -13.7714 eV (uncorrected energy)

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)