material

SmClO

ID:

mp-27823

DOI:

10.17188/1201996


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
-3.489 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
6.12 g/cm3

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

Decomposes To
Stable
Band Gap
4.878 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 144.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.001 209.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.004 167.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.012 144.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.012 16.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.013 63.4
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.017 63.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.017 144.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.022 191.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.024 32.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.027 115.8
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.042 253.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.052 16.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.058 136.5
C (mp-66) <1 0 0> <1 0 1> 0.062 63.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.065 163.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.065 218.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.066 163.8
GaN (mp-804) <1 0 1> <1 0 0> 0.067 327.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.070 154.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.071 270.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.083 163.8
Ni (mp-23) <1 1 1> <0 0 1> 0.084 337.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.085 245.7
CdS (mp-672) <1 1 1> <1 1 1> 0.085 209.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.086 63.4
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.088 221.9
CdS (mp-672) <1 0 0> <1 1 0> 0.088 115.8
AlN (mp-661) <1 1 1> <1 0 1> 0.093 253.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.093 218.4
WS2 (mp-224) <1 0 0> <1 0 1> 0.096 316.9
C (mp-48) <1 1 0> <1 1 1> 0.102 167.3
Al (mp-134) <1 0 0> <0 0 1> 0.106 16.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.109 209.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.110 160.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.110 218.4
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.118 77.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.119 355.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.120 241.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.130 191.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.147 109.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.148 253.5
KCl (mp-23193) <1 1 0> <1 1 1> 0.150 292.8
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.150 221.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.155 80.5
BN (mp-984) <1 0 0> <0 0 1> 0.156 96.6
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.159 209.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.159 193.1
NaCl (mp-22862) <1 1 1> <1 0 1> 0.161 221.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.161 158.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 49 58 0 0 0
49 148 58 0 0 0
58 58 85 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
9.2 -0.8 -5.7 0 0 0
-0.8 9.2 -5.7 0 0 0
-5.7 -5.7 19.6 0 0 0
0 0 0 37.6 0 0
0 0 0 0 37.6 0
0 0 0 0 0 17
Shear Modulus GV
37 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AcClO (mp-30273) 0.0826 0.000 3
PrClO (mp-27984) 0.0772 0.000 3
LaClO (mp-23025) 0.0506 0.000 3
GdClO (mp-23050) 0.0273 0.000 3
NdClO (mp-23058) 0.0513 0.000 3
K2LiAlP2 (mp-6450) 0.5418 0.000 4
Na2LiAlP2 (mp-9719) 0.5587 0.000 4
K2LiGaAs2 (mp-9703) 0.4958 0.000 4
K2NaInP2 (mp-21511) 0.5367 0.000 4
K2LiInAs2 (mp-505431) 0.5207 0.000 4
SrAl2 (mp-1071777) 0.5726 0.013 2
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: Sm_3 Cl O
Final Energy/Atom
-6.8943 eV
Corrected Energy
-42.7701 eV
-42.7701 eV = -41.3655 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26581
Submitted by
User remarks:
  • Samarium oxide chloride

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)