material

GeSb4Te7
ID:

mp-29641
DOI:

10.17188/1204128

Tags: Germanium antimony tellurium (1/4/7)

Material Details

Final Magnetic Moment
0.009 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
-0.120 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.004 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
6.13 g/cm3

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

Decomposes To
Sb2Te3 + GeTe
Band Gap
0.522 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 42875 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 210.5
Au (mp-81) <1 1 1> <0 0 1> 0.002 210.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 210.5
Al (mp-134) <1 1 1> <0 0 1> 0.004 113.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.008 210.5
Mg (mp-153) <0 0 1> <0 0 1> 0.019 113.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.021 113.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.024 259.1
Ni (mp-23) <1 0 0> <0 0 1> 0.031 259.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.037 307.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.039 210.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.041 194.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.043 210.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.047 307.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.049 64.8
GaN (mp-804) <1 0 0> <0 0 1> 0.049 340.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.051 307.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.066 64.8
BN (mp-984) <0 0 1> <0 0 1> 0.069 16.2
Ni (mp-23) <1 1 1> <0 0 1> 0.070 64.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.077 194.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.079 275.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.081 194.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.091 275.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.093 194.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.094 259.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.095 210.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.100 259.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.102 210.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.103 242.9
Si (mp-149) <1 1 1> <0 0 1> 0.106 210.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.112 259.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.112 210.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.117 340.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.118 161.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.120 242.9
BN (mp-984) <1 0 1> <0 0 1> 0.121 178.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.126 275.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.135 194.3
Ni (mp-23) <1 1 0> <0 0 1> 0.137 259.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.139 323.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.147 323.9
AlN (mp-661) <1 0 0> <0 0 1> 0.153 323.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.156 113.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.159 129.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.162 323.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.163 356.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.170 340.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.172 113.4
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.176 226.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
68 16 11 -6 0 0
16 68 11 6 0 0
11 11 18 0 0 0
-6 6 0 12 0 0
0 0 0 0 12 -6
0 0 0 0 -6 26
Compliance Tensor Sij (10-12Pa-1)
18.3 -3.8 -9.4 11.6 0 0
-3.8 18.3 -9.4 -11.6 0 0
-9.4 -9.4 68.7 0 0 0
11.6 -11.6 0 98.4 0 0
0 0 0 0 98.4 23.3
0 0 0 0 23.3 44.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
2.71
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GeTe7As4 (mp-8645) 0.2098 0.011 3
Sb2Te4Pb (mp-31507) 0.2308 0.006 3
Ge2Te5As2 (mp-14791) 0.2040 0.014 3
GeBi4Te7 (mp-29644) 0.0721 0.003 3
Sn(SbTe2)2 (mp-27947) 0.1329 0.000 3
Na3Ni2SbO6 (mp-971678) 0.5476 0.000 4
Li2VO2F (mp-763844) 0.5851 0.131 4
Li2VO2F (mp-763174) 0.5496 0.150 4
Li2VO2F (mp-763175) 0.5463 0.174 4
Na3Co2SbO6 (mp-19087) 0.5733 0.000 4
SbTe (mp-7716) 0.1819 0.009 2
Bi8Se7 (mp-680214) 0.2442 0.009 2
BiTe (mp-23224) 0.2024 0.001 2
In3Te4 (mp-541885) 0.2202 0.068 2
Sb2Te3 (mp-1201) 0.1783 0.000 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5557 0.139 5
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: Ge_d Sb Te
Final Energy/Atom
-3.7150 eV
Corrected Energy
-47.5345 eV
Uncorrected energy = -44.5805 eV Composition-based energy adjustment (-0.422 eV/atom x 7.0 atoms) = -2.9540 eV Corrected energy = -47.5345 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 42875
Submitted by
User remarks:
  • Germanium antimony tellurium (1/4/7)

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)