material

RbCeSe2

ID:

mp-10777

DOI:

10.17188/1187354


Tags: Rubidium cerium selenide

Material Details

Final Magnetic Moment
1.000 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
-1.670 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
4.71 g/cm3

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

Decomposes To
Stable
Band Gap
0.098 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 1> <0 0 1> 0.009 67.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 50.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.013 202.9
BN (mp-984) <0 0 1> <0 0 1> 0.013 152.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.014 321.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.020 67.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.025 67.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.025 270.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 67.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.026 270.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.029 270.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.030 270.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.034 321.3
Mg (mp-153) <1 0 1> <0 0 1> 0.034 321.3
BN (mp-984) <1 0 0> <0 0 1> 0.036 135.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.037 67.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.038 253.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.038 270.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.043 321.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.043 253.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.045 355.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.047 135.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.047 67.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.050 253.7
C (mp-66) <1 0 0> <0 0 1> 0.051 270.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.054 67.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.055 355.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.064 355.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.066 270.6
Ag (mp-124) <1 1 1> <0 0 1> 0.068 118.4
C (mp-48) <0 0 1> <0 0 1> 0.069 67.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.070 270.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.075 67.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.076 270.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.077 16.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.079 304.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.083 270.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.095 253.7
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.097 270.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.097 270.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.099 321.3
C (mp-66) <1 1 0> <0 0 1> 0.099 270.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.100 135.3
GaN (mp-804) <0 0 1> <0 0 1> 0.103 118.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.112 211.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.115 355.1
Cu (mp-30) <1 0 0> <0 0 1> 0.116 270.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.120 321.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.123 304.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.126 253.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 15 18 7 0 0
15 60 18 -7 0 0
18 18 51 0 0 0
7 -7 0 18 0 0
0 0 0 0 18 7
0 0 0 0 7 22
Compliance Tensor Sij (10-12Pa-1)
20.8 -4.6 -5.8 -9.3 0 0
-4.6 20.8 -5.8 9.3 0 0
-5.8 -5.8 23.6 0 0 0
-9.3 9.3 0 61.8 0 0
0 0 0 0 61.8 -18.6
0 0 0 0 -18.6 50.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Se Rb_sv Ce
Final Energy/Atom
-5.1411 eV
Corrected Energy
-20.5644 eV
-20.5644 eV = -20.5644 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 281068

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)