material

US

ID:

mp-2423

DOI:

10.17188/1199988


Tags: High pressure experimental phase Uranium(II) sulfide Uranium sulfide (1/1)

Material Details

Final Magnetic Moment
-0.003 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
-1.699 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
11.03 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
Fm3m [225]
Hall
-F 4 2 3
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]
CeO2 (mp-20194) <1 0 0> <1 0 0> 29.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 42.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 168.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 208.6
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 210.7
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 149.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 126.4
AlN (mp-661) <0 0 1> <1 0 0> 208.6
AlN (mp-661) <1 0 0> <1 0 0> 238.4
AlN (mp-661) <1 0 1> <1 1 0> 210.7
AlN (mp-661) <1 1 0> <1 1 0> 84.3
AlN (mp-661) <1 1 1> <1 1 0> 295.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 51.6
GaAs (mp-2534) <1 0 0> <1 0 0> 268.2
GaN (mp-804) <0 0 1> <1 0 0> 89.4
GaN (mp-804) <1 0 1> <1 1 0> 295.0
GaN (mp-804) <1 1 0> <1 1 0> 84.3
GaN (mp-804) <1 1 1> <1 1 0> 295.0
KCl (mp-23193) <1 1 1> <1 1 1> 206.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 126.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 149.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 206.5
GaN (mp-804) <1 0 0> <1 0 0> 268.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 154.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 84.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 238.4
KCl (mp-23193) <1 1 0> <1 1 0> 168.6
InAs (mp-20305) <1 0 0> <1 0 0> 149.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 268.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 149.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 126.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 89.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 210.7
InAs (mp-20305) <1 1 0> <1 1 0> 168.6
InAs (mp-20305) <1 1 1> <1 1 1> 206.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 252.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 206.5
LiF (mp-1138) <1 0 0> <1 0 0> 149.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 268.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 327.8
TePb (mp-19717) <1 0 0> <1 1 1> 258.1
CdS (mp-672) <1 0 1> <1 1 0> 295.0
LiF (mp-1138) <1 1 0> <1 1 0> 252.9
LiF (mp-1138) <1 1 1> <1 1 1> 206.5
Te2W (mp-22693) <0 0 1> <1 1 0> 337.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 206.5
Te2Mo (mp-602) <1 0 1> <1 1 0> 168.6
Ag (mp-124) <1 0 0> <1 0 0> 149.0
GaSe (mp-1943) <0 0 1> <1 1 1> 51.6
GaSe (mp-1943) <1 0 0> <1 0 0> 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 105 105 0 0 0
105 98 105 0 0 0
105 105 98 0 0 0
0 0 0 -41 0 0
0 0 0 0 -41 0
0 0 0 0 0 -41
Compliance Tensor Sij (10-12Pa-1)
-93 48.1 48.1 0 0 0
48.1 -93 48.1 0 0 0
48.1 48.1 -93 0 0 0
0 0 0 -24.6 0 0
0 0 0 0 -24.6 0
0 0 0 0 0 -24.6
Shear Modulus GV
-26 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
-8 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
-17 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
11.48
Poisson's Ratio
0.59

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
ZrP (mp-930) 0.0000 0.046 2
NaI (mp-23268) 0.0000 0.000 2
KH (mp-24084) 0.0000 0.000 2
PrSb (mp-1785) 0.0000 0.000 2
BaS (mp-1500) 0.0000 0.000 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 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: S U
Final Energy/Atom
-9.0818 eV
Corrected Energy
-18.8271 eV
-18.8271 eV = -18.1637 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 31708
  • 52207
  • 651325
  • 651309
  • 651308
  • 651317
  • 651321
  • 60275
  • 651323
  • 651333
  • 651314
  • 651320
  • 651326
  • 651307
  • 651319
  • 651306
  • 651343
  • 600643
  • 651327
  • 603007
  • 651318
  • 60274
Submitted by
User remarks:
  • High pressure experimental phase
  • Uranium(II) sulfide

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)