material

Ge2Sb2Te5
ID:

mp-3534
DOI:

10.17188/1206984

Tags: Germanium antimony telluride (2/2/5) Germanium antimony tellurium (2/2/5)

Material Details

Final Magnetic Moment
0.002 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
-0.090 eV

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

Energy Above Hull / Atom
0.023 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
6.01 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
0.026 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 42876 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]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 299.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 204.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 299.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.002 133.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.003 76.8
C (mp-48) <1 0 1> <0 0 1> 0.003 299.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.004 230.3
C (mp-48) <0 0 1> <0 0 1> 0.007 15.8
Cu (mp-30) <1 1 1> <0 0 1> 0.008 204.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.009 204.8
GaN (mp-804) <0 0 1> <0 0 1> 0.010 63.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 204.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.014 153.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 141.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.014 299.3
GaN (mp-804) <1 0 1> <0 0 1> 0.024 267.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.027 252.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.030 313.5
C (mp-48) <1 1 0> <1 0 0> 0.034 230.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.037 63.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.043 126.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.055 204.8
Si (mp-149) <1 1 1> <0 0 1> 0.060 204.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.065 156.7
AlN (mp-661) <1 1 0> <0 0 1> 0.073 189.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.074 330.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.080 307.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.085 267.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.086 153.5
Mg (mp-153) <1 0 1> <0 0 1> 0.087 267.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.090 299.3
Ni (mp-23) <1 1 0> <1 0 0> 0.092 153.5
Ni (mp-23) <1 1 1> <0 0 1> 0.095 63.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.103 173.3
CdS (mp-672) <1 0 0> <1 0 0> 0.106 230.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.111 204.8
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.113 313.5
InP (mp-20351) <1 0 0> <0 0 1> 0.115 252.0
CdS (mp-672) <1 1 0> <0 0 1> 0.116 252.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.117 330.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.121 299.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.128 299.3
InP (mp-20351) <1 1 0> <1 0 0> 0.133 153.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.147 330.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.147 299.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.148 204.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.165 313.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.173 299.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.179 267.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
68 19 14 -7 0 0
19 68 14 7 0 0
14 14 19 0 0 0
-7 7 0 10 0 0
0 0 0 0 10 -7
0 0 0 0 -7 24
Compliance Tensor Sij (10-12Pa-1)
20.6 -5.7 -11 19 0 0
-5.7 20.6 -11 -19 0 0
-11 -11 70 0 0 0
19 -19 0 128.9 0 0
0 0 0 0 128.9 38
0 0 0 0 38 52.7
Shear Modulus GV
16 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
3.42
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GeTe7As4 (mp-8645) 0.2668 0.011 3
Sb2TeSe2 (mp-571550) 0.2511 0.037 3
Bi2TeSe2 (mp-31406) 0.2738 0.038 3
Ca(InN)2 (mp-1029479) 0.2593 0.012 3
Ge3(BiTe3)2 (mp-540687) 0.1096 0.023 3
Na3Ni2SbO6 (mp-971678) 0.6989 0.000 4
Li2VO2F (mp-763844) 0.6648 0.131 4
Li2VO2F (mp-763174) 0.6443 0.150 4
Li2VO2F (mp-763177) 0.7214 0.095 4
Li2VO2F (mp-763175) 0.6354 0.097 4
SbTe (mp-7716) 0.2443 0.009 2
BiSe (mp-27902) 0.1593 0.007 2
Bi3Se4 (mp-542615) 0.2650 0.032 2
In3Te4 (mp-541885) 0.2455 0.068 2
Bi2Se3 (mp-541837) 0.1983 0.000 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6982 0.005 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-012-6745-z
The bulk samples of compositions Ge2Sb2Te5, Ge1.55Sb2Te5Sn0.45, and Ge1.1Sb2Te5Sn0.9 are prepared from high-purity elements (Ge, Sb, Te, and Sn of 5N purity) by direct synthesis in evacuated quartz am [...]
10.1016/j.actamat.2015.04.058
Amorphous Ge2Sb2Te5 thin films with thickness of 300nm were deposited onto Si substrates with a thickness of 100m (thinned by chemicalmechanical polishing) using direct current (DC) or radio frequ [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ge2Sb2Te5.

Text computed by synthesisproject.org.

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
-3.7812 eV
Corrected Energy
-34.0310 eV
-34.0310 eV = -34.0310 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 637823
  • 42876
Submitted by
User remarks:
  • Germanium antimony telluride (2/2/5)

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)