material

CeRu2

ID:

mp-607

DOI:

10.17188/1277529


Tags: Cerium ruthenium (1/2) High pressure experimental phase Cerium ruthenium hydride (1/2/4)

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
-0.279 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
10.44 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 99.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 287.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 243.7
GaAs (mp-2534) <1 0 0> <1 0 0> 287.2
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 298.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 57.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 81.2
GaN (mp-804) <1 0 0> <1 0 0> 172.3
GaN (mp-804) <1 1 1> <1 1 0> 243.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 287.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 162.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 162.5
GaN (mp-804) <1 1 0> <1 1 1> 298.5
KCl (mp-23193) <1 1 0> <1 1 0> 243.7
KCl (mp-23193) <1 1 1> <1 1 1> 298.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 172.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 243.7
InAs (mp-20305) <1 1 0> <1 1 0> 162.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 287.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 287.2
LiF (mp-1138) <1 0 0> <1 0 0> 287.2
Te2W (mp-22693) <0 0 1> <1 1 1> 199.0
Te2W (mp-22693) <0 1 0> <1 1 0> 162.5
TePb (mp-19717) <1 1 0> <1 1 0> 243.7
TePb (mp-19717) <1 1 1> <1 1 1> 298.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 99.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 162.5
Ag (mp-124) <1 0 0> <1 0 0> 229.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 172.3
BN (mp-984) <1 0 0> <1 0 0> 57.4
BN (mp-984) <1 1 0> <1 1 0> 162.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 287.2
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 298.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 172.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 243.7
SiC (mp-11714) <0 0 1> <1 1 1> 99.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 229.8
Si (mp-149) <1 0 0> <1 0 0> 57.4
Si (mp-149) <1 1 0> <1 1 0> 81.2
Au (mp-81) <1 0 0> <1 0 0> 229.8
Al (mp-134) <1 0 0> <1 0 0> 287.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 172.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 243.7
CdTe (mp-406) <1 0 0> <1 0 0> 229.8
NaCl (mp-22862) <1 0 0> <1 0 0> 287.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 229.8
CdTe (mp-406) <1 1 0> <1 1 0> 243.7
CdTe (mp-406) <1 1 1> <1 1 1> 298.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 287.2
SiC (mp-7631) <0 0 1> <1 1 1> 99.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 170 170 0 0 0
170 141 170 0 0 0
170 170 141 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
-22.4 12.2 12.2 0 0 0
12.2 -22.4 12.2 0 0 0
12.2 12.2 -22.4 0 0 0
0 0 0 187.3 0 0
0 0 0 0 187.3 0
0 0 0 0 0 187.3
Shear Modulus GV
-3 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
-6.09
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
PrIr2 (mp-946) 0.0000 0.000 2
SmRh2 (mp-840) 0.0000 0.000 2
DyPt2 (mp-916) 0.0000 0.001 2
SrIr2 (mp-318) 0.0000 0.000 2
EuAl2 (mp-20111) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 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: Ru_pv Ce
Final Energy/Atom
-8.4414 eV
Corrected Energy
-50.6487 eV
-50.6487 eV = -50.6487 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 656077
  • 621978
  • 621973
  • 621980
  • 621984
  • 102277
  • 621972
  • 621976
  • 621979
  • 604113
  • 621977
  • 621982
  • 621983
  • 102276
  • 656078
Submitted by
User remarks:
  • High pressure experimental phase
  • Cerium ruthenium hydride (1/2/4)

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)