material

HfGeSe

ID:

mp-7917

DOI:

10.17188/1307821


Tags: Hafnium germanide selenide (1/1/1)

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
NM
Formation Energy / Atom
-0.935 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
9.58 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 25741 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.004 303.5
Ag (mp-124) <1 0 0> <0 0 1> 0.004 69.4
Ni (mp-23) <1 0 0> <0 0 1> 0.005 111.0
Au (mp-81) <1 0 0> <0 0 1> 0.006 69.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.019 124.9
Mg (mp-153) <1 1 0> <1 1 0> 0.019 86.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.044 124.9
C (mp-48) <0 0 1> <0 0 1> 0.048 111.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.050 111.0
CdS (mp-672) <1 0 0> <1 0 1> 0.062 202.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.062 27.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.065 86.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.065 347.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.066 55.5
Mg (mp-153) <1 0 0> <0 0 1> 0.080 83.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.081 260.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.099 124.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.111 134.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.112 43.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.122 347.0
Te2W (mp-22693) <0 1 1> <1 1 0> 0.125 173.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.125 276.6
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.129 43.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.143 277.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.153 245.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.157 222.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.160 208.2
GaN (mp-804) <1 1 0> <1 1 0> 0.170 86.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.172 27.8
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.177 215.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.184 124.9
ZnO (mp-2133) <1 1 0> <1 1 1> 0.188 91.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.194 153.6
InAs (mp-20305) <1 1 0> <1 1 1> 0.195 319.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.211 194.3
GaN (mp-804) <1 0 1> <1 1 0> 0.218 173.8
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.223 319.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.231 319.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.240 202.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.247 228.1
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.258 217.3
AlN (mp-661) <1 1 1> <1 1 0> 0.266 86.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.281 263.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.284 124.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.286 319.3
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.303 228.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.310 245.8
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.321 182.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.330 303.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.339 236.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 70 72 0 0 0
70 200 72 0 0 0
72 72 182 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.5 -1.8 0 0 0
-1.5 6.2 -1.8 0 0 0
-1.8 -1.8 6.9 0 0 0
0 0 0 13.2 0 0
0 0 0 0 13.2 0
0 0 0 0 0 9.9
Shear Modulus GV
75 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2CuSb3 (mp-19928) 0.0761 0.032 3
Hf2GaSb3 (mp-1018709) 0.0734 0.000 3
Hf2Sb3Pd (mp-1070907) 0.1011 0.038 3
Zr2Sb3Pd (mp-1071230) 0.0720 0.049 3
Zr2CuSb3 (mp-16421) 0.0466 0.049 3
NdSe2 (mp-1018817) 0.5569 0.020 2
LuS2 (mp-1018792) 0.5562 0.000 2
HfSb2 (mp-1018717) 0.3733 0.059 2
DyS2 (mp-1018675) 0.5521 0.000 2
TmS2 (mp-1071948) 0.5545 0.043 2
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: Hf_pv Ge_d Se
Final Energy/Atom
-6.9589 eV
Corrected Energy
-41.7531 eV
-41.7531 eV = -41.7531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25741
Submitted by
User remarks:
  • Hafnium germanide selenide (1/1/1)

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)