material

Ce(P3Ru)4

ID:

mp-10069

DOI:

10.17188/1185098


Tags: Cerium ruthenium phosphide (1/4/12)

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
NM
Formation Energy / Atom
-0.688 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
5.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.207 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 327.3
Cu (mp-30) <1 0 0> <1 0 0> 0.001 65.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 113.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.005 261.9
Ni (mp-23) <1 1 0> <1 1 0> 0.007 277.7
Al (mp-134) <1 1 1> <1 1 1> 0.010 113.4
Al (mp-134) <1 1 0> <1 1 0> 0.010 92.6
Al (mp-134) <1 0 0> <1 0 0> 0.010 65.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.013 327.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.014 327.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.017 130.9
AlN (mp-661) <1 0 1> <1 0 0> 0.019 196.4
Mg (mp-153) <0 0 1> <1 1 1> 0.041 113.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.048 185.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.051 113.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.051 92.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.052 65.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.055 92.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.055 65.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.067 185.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.068 185.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.081 327.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.103 92.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.103 65.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.104 92.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.104 65.5
C (mp-48) <1 0 1> <1 0 0> 0.121 261.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.144 185.2
CdS (mp-672) <1 1 1> <1 0 0> 0.179 261.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.201 92.6
BN (mp-984) <1 0 1> <1 0 0> 0.202 261.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.210 92.6
Ge (mp-32) <1 1 0> <1 1 0> 0.212 92.6
Ge (mp-32) <1 0 0> <1 0 0> 0.213 65.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.217 277.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.223 92.6
C (mp-66) <1 0 0> <1 0 0> 0.223 327.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.242 196.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.288 277.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.305 130.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.316 277.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.352 113.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.352 92.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.353 65.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.377 130.9
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.389 113.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.389 92.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.390 65.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.391 65.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.413 92.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
314 93 93 0 0 0
93 314 93 0 0 0
93 93 314 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.8 -0.8 0 0 0
-0.8 3.7 -0.8 0 0 0
-0.8 -0.8 3.7 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
110 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ce(P3Os)4 (mp-1021505) 0.0317 0.000 3
La(P3Os)4 (mp-1021506) 0.0498 0.000 3
La(P3Ru)4 (mp-15727) 0.0709 0.000 3
Yb(FeP3)4 (mp-12956) 0.0925 0.000 3
Tb(P3Ru)4 (mp-13245) 0.0321 0.026 3
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: P Ru_pv Ce
Final Energy/Atom
-7.0347 eV
Corrected Energy
-119.5898 eV
-119.5898 eV = -119.5898 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 621765
  • 50595
Submitted by
User remarks:
  • Cerium ruthenium phosphide (1/4/12)

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)