material

GdCl3

ID:

mp-23265

DOI:

10.17188/1199376


Tags: Gadolinium chloride

Material Details

Final Magnetic Moment
14.000 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
-2.680 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
4.34 g/cm3

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

Decomposes To
Stable
Band Gap
2.005 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 198.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 198.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 198.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 198.1
Ni (mp-23) <1 1 1> <0 0 1> 0.004 148.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 198.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 198.1
C (mp-66) <1 1 1> <0 0 1> 0.007 198.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 198.1
CdS (mp-672) <0 0 1> <0 0 1> 0.007 198.1
C (mp-48) <0 0 1> <0 0 1> 0.008 148.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.008 213.4
BN (mp-984) <0 0 1> <0 0 1> 0.008 49.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.014 233.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.015 346.6
CdS (mp-672) <1 0 1> <1 0 1> 0.016 291.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.017 148.5
Ni (mp-23) <1 1 0> <1 0 0> 0.017 277.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.018 346.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.018 213.4
Al (mp-134) <1 1 0> <1 0 0> 0.023 92.4
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.025 218.4
C (mp-48) <1 0 0> <1 1 0> 0.025 213.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.026 213.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.027 277.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.027 308.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.029 308.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.029 148.5
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.031 233.3
NaCl (mp-22862) <1 0 0> <1 1 1> 0.032 291.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.033 198.1
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.041 291.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.042 92.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 198.1
GaN (mp-804) <0 0 1> <1 0 0> 0.045 215.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.046 247.6
InSb (mp-20012) <1 1 0> <0 0 1> 0.048 247.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.049 320.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 198.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.055 198.1
GaN (mp-804) <1 0 1> <0 0 1> 0.056 247.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.056 184.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.056 266.8
MgO (mp-1265) <1 0 0> <1 0 1> 0.056 233.3
SiC (mp-7631) <1 1 1> <1 0 0> 0.057 246.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.060 198.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.063 218.4
ZnO (mp-2133) <1 1 1> <1 1 1> 0.067 218.4
TiO2 (mp-390) <0 0 1> <1 0 1> 0.068 58.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.070 246.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
38 13 36 0 0 0
13 38 36 0 0 0
36 36 74 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
50 9.8 -29.2 0 0 0
9.8 50 -29.2 0 0 0
-29.2 -29.2 42.1 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 80.5
Shear Modulus GV
18 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
2.89
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cl Gd
Final Energy/Atom
-7.1456 eV
Corrected Energy
-57.1649 eV
-57.1649 eV = -57.1649 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15387
  • 22270

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)