material

ScHCl

ID:

mp-24081

DOI:

10.17188/1199897


Tags: High pressure experimental phase Scandium chloride hydride

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
Non-magnetic
Formation Energy / Atom
-1.608 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
2.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 291.9
TePb (mp-19717) <1 1 1> <0 0 1> 74.7
LiF (mp-1138) <1 1 1> <0 0 1> 202.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 170.7
CdS (mp-672) <0 0 1> <0 0 1> 138.7
PbSe (mp-2201) <1 1 1> <0 0 1> 202.7
GaAs (mp-2534) <1 1 1> <0 0 1> 170.7
Te2W (mp-22693) <0 0 1> <1 0 1> 195.8
GaSb (mp-1156) <1 1 1> <0 0 1> 202.7
Mg (mp-153) <1 1 0> <0 0 1> 288.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 138.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 330.8
C (mp-48) <1 1 0> <0 0 1> 330.8
CdSe (mp-2691) <1 1 1> <0 0 1> 202.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 352.1
Ge (mp-32) <1 1 1> <0 0 1> 170.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 96.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 352.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 256.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 291.9
Ni (mp-23) <1 0 0> <0 0 1> 85.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 202.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 224.1
BN (mp-984) <1 0 1> <0 0 1> 224.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 138.7
Mg (mp-153) <1 1 1> <0 0 1> 149.4
NaCl (mp-22862) <1 1 1> <0 0 1> 170.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 266.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 352.1
LaF3 (mp-905) <1 1 0> <0 0 1> 277.4
MgO (mp-1265) <1 1 0> <0 0 1> 128.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 256.1
BN (mp-984) <0 0 1> <0 0 1> 138.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 202.7
PbS (mp-21276) <1 1 0> <0 0 1> 256.1
Ag (mp-124) <1 0 0> <0 0 1> 192.1
TiO2 (mp-390) <1 0 1> <0 0 1> 277.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 128.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 224.1
LiF (mp-1138) <1 1 0> <0 0 1> 213.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 298.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 224.1
LaF3 (mp-905) <0 0 1> <0 0 1> 138.7
BN (mp-984) <1 1 0> <0 0 1> 266.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 138.7
WS2 (mp-224) <0 0 1> <0 0 1> 138.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 160.1
C (mp-66) <1 1 1> <0 0 1> 202.7
CdS (mp-672) <1 0 1> <0 0 1> 330.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 74.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 32 2 0 0 0
32 93 2 -0 -0 0
2 2 7 0 -0 0
0 -0 0 1 0 -0
0 -0 -0 0 1 0
0 0 0 -0 0 31
Compliance Tensor Sij (10-12Pa-1)
12.2 -4.2 -1.8 -11.6 0 0
-4.2 12.2 -1.8 11.6 0 0
-1.8 -1.8 138.1 0 0 0
-11.6 11.6 0 1434.2 0 0
0 0 0 0 1434.2 -23.1
0 0 0 0 -23.1 32.9
Shear Modulus GV
17 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
51.56
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyZnPO (mp-549728) 0.7121 0.000 4
YZnPO (mp-12509) 0.7224 0.000 4
GdZnPO (mp-545506) 0.7366 0.000 4
Ca2In (mp-20669) 0.6608 0.000 2
SbRh2 (mp-21359) 0.6068 0.000 2
GaPd2 (mp-1869) 0.6504 0.000 2
SiRh2 (mp-20418) 0.5492 0.000 2
GeRh2 (mp-22585) 0.5309 0.000 2
LuHCl (mp-23896) 0.3264 0.000 3
HfNCl (mp-541911) 0.4278 0.000 3
ErHCl (mp-24051) 0.3582 0.000 3
ZrNCl (mp-542791) 0.4133 0.001 3
ZrNCl (mp-568592) 0.3686 0.000 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: H Cl Sc_sv
Final Energy/Atom
-5.2175 eV
Corrected Energy
-31.3049 eV
-31.3049 eV = -31.3049 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40981
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium chloride hydride

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)