material

Cs
ID:

mp-3
DOI:

10.17188/1204432

Tags: Cesium - IV, HP High pressure experimental phase Cesium - IV

Material Details

Final Magnetic Moment
0.013 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
0.098 eV

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

Energy Above Hull / Atom
0.098 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
1.79 g/cm3

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

Decomposes To
Cs
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 109021 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
WS2 (mp-224) <1 0 0> <0 0 1> -0.063 317.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.054 264.6
Te2Mo (mp-602) <0 0 1> <0 0 1> -0.040 132.3
PbS (mp-21276) <1 1 1> <0 0 1> -0.019 317.6
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.007 291.1
SiC (mp-7631) <0 0 1> <0 0 1> -0.006 291.1
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.006 291.1
Au (mp-81) <1 1 0> <0 0 1> -0.002 370.5
AlN (mp-661) <0 0 1> <0 0 1> -0.001 344.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 344.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 132.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 344.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.000 52.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.000 105.9
CdS (mp-672) <0 0 1> <1 1 1> 0.000 137.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 132.3
CdS (mp-672) <1 0 0> <0 0 1> 0.001 291.1
Ge (mp-32) <1 0 0> <0 0 1> 0.001 132.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.001 238.2
Si (mp-149) <1 0 0> <0 0 1> 0.002 238.2
Ag (mp-124) <1 1 0> <0 0 1> 0.003 370.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.005 137.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.005 132.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.006 132.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.007 344.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.009 137.9
GaN (mp-804) <0 0 1> <0 0 1> 0.009 291.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.010 238.2
Cu (mp-30) <1 0 0> <0 0 1> 0.011 26.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.011 344.0
Ni (mp-23) <1 0 0> <0 0 1> 0.011 211.7
Au (mp-81) <1 1 1> <0 0 1> 0.011 211.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.013 52.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.014 211.7
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.014 211.7
Al (mp-134) <1 0 0> <0 0 1> 0.015 132.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.016 344.0
Ag (mp-124) <1 1 1> <0 0 1> 0.016 211.7
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.016 99.3
Mg (mp-153) <0 0 1> <0 0 1> 0.017 344.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.017 132.3
BN (mp-984) <1 0 1> <0 0 1> 0.018 264.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.019 298.0
Mg (mp-153) <1 1 1> <0 0 1> 0.019 238.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 317.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.020 317.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.023 185.3
GaN (mp-804) <1 0 1> <0 0 1> 0.023 291.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.024 132.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.026 211.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
5 -1 1 0 0 0
-1 5 1 0 0 0
1 1 4 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
231 33.9 -48.9 0 0 0
33.9 231 -48.9 0 0 0
-48.9 -48.9 263.6 0 0 0
0 0 0 -410.1 0 0
0 0 0 0 -410.1 0
0 0 0 0 0 -1364.8
Shear Modulus GV
-0 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
-2 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
-4.64
Poisson's Ratio
1.82

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeAs (mp-1018785) 0.6402 0.684 3
LiMg2Al (mp-1015814) 0.4408 0.331 3
TbPd2 (mp-1061979) 0.5181 0.291 2
ErPd2 (mp-1062078) 0.5087 0.297 2
HoPd2 (mp-1062597) 0.5135 0.296 2
ThCo2 (mp-1062984) 0.5272 0.385 2
DyPd2 (mp-1063239) 0.5233 0.293 2
Rb (mp-639736) 0.0954 0.070 1
K (mp-604325) 0.0893 0.074 1
Zr (mp-1056376) 0.6205 0.362 1
U (mp-1076920) 0.5855 0.385 1
Fe (mp-1096950) 0.6177 0.476 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: Cs_sv
Final Energy/Atom
-0.7978 eV
Corrected Energy
-1.5955 eV
-1.5955 eV = -1.5955 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 109021
  • 150187
Submitted by
User remarks:
  • Cesium - IV, HP
  • High pressure experimental phase

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)