material

GdTe

ID:

mp-574283

DOI:

10.17188/1276568


Tags: Gadolinium telluride (1/1)

Material Details

Final Magnetic Moment
6.798 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.399 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
7.74 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
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 352.0
Au (mp-81) <1 1 0> <1 1 0> 0.001 221.2
Au (mp-81) <1 0 0> <1 0 0> 0.001 156.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 352.0
Cu (mp-30) <1 1 1> <1 1 1> 0.008 67.7
Cu (mp-30) <1 1 0> <1 1 0> 0.009 55.3
Ni (mp-23) <1 1 0> <1 1 0> 0.011 331.9
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.013 203.2
Mg (mp-153) <0 0 1> <1 1 1> 0.014 271.0
Ag (mp-124) <1 1 0> <1 1 0> 0.014 221.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.017 195.5
Ag (mp-124) <1 0 0> <1 0 0> 0.018 156.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.019 203.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.019 221.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.026 276.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.028 203.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.030 271.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.032 312.9
GaN (mp-804) <0 0 1> <1 0 0> 0.036 312.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.037 221.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.052 331.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.053 67.7
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.053 271.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.054 271.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.055 271.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.062 55.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.063 67.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.064 67.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.064 67.7
Cu (mp-30) <1 0 0> <1 1 0> 0.066 276.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.074 156.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.074 55.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.076 39.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.088 156.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.088 67.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.092 39.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.102 55.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.110 67.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.110 352.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.112 67.7
BN (mp-984) <1 1 1> <1 0 0> 0.120 273.8
Te2W (mp-22693) <0 1 0> <1 1 1> 0.120 271.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.123 67.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.127 39.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.142 55.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.156 117.3
AlN (mp-661) <0 0 1> <1 0 0> 0.164 273.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.173 312.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.176 39.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.177 117.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 28 28 0 -0 0
28 162 28 0 0 -0
28 28 162 -0 0 0
0 0 -0 12 0 0
-0 0 0 0 12 0
0 -0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
6.5 -1 -1 0 0 0
-1 6.5 -1 0 0 0
-1 -1 6.5 0 0 0
0 0 0 81.9 0 0
0 0 0 0 81.9 0
0 0 0 0 0 81.9
Shear Modulus GV
34 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
4.40
Poisson's Ratio
0.34

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
LuBi (mp-568059) 0.0000 0.000 2
MnO (mp-19006) 0.0000 0.033 2
BiTe (mp-567362) 0.0000 0.131 2
CsBr (mp-571222) 0.0000 0.000 2
GdP (mp-510401) 0.0000 0.000 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 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
29
U Values
--
Pseudopotentials
VASP PAW: Gd Te
Final Energy/Atom
-10.0199 eV
Corrected Energy
-20.0399 eV
-20.0399 eV = -20.0399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 636464
  • 104137
  • 636473

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)