material

Sn4Bi2Se7
ID:

mp-675477
DOI:

10.17188/1282720

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
-0.380 eV

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

Energy Above Hull / Atom
0.033 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
6.26 g/cm3

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

Decomposes To
Bi2Se3 + SnSe
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

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]
CdWO4 (mp-19387) <0 0 1> <1 0 -1> 0.000 91.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.015 342.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.024 228.6
C (mp-48) <0 0 1> <1 0 0> 0.045 285.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.065 342.8
PbS (mp-21276) <1 0 0> <1 0 1> 0.070 106.9
InP (mp-20351) <1 0 0> <1 0 1> 0.093 106.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.119 285.7
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.159 157.2
TiO2 (mp-2657) <1 1 0> <1 0 -1> 0.159 275.7
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.164 213.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.180 342.8
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.186 245.1
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.196 275.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.196 285.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.221 275.7
Cu (mp-30) <1 0 0> <1 0 0> 0.233 285.7
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.241 183.8
BaF2 (mp-1029) <1 1 1> <1 0 -1> 0.249 275.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.263 342.8
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.264 275.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.274 245.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.280 245.1
Mg (mp-153) <0 0 1> <1 1 1> 0.289 166.4
AlN (mp-661) <1 0 0> <1 0 0> 0.290 285.7
CdWO4 (mp-19387) <1 0 0> <1 0 -1> 0.311 91.9
TiO2 (mp-390) <1 0 1> <1 1 -1> 0.317 157.2
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.326 245.1
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.335 245.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.351 342.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.357 245.1
Au (mp-81) <1 1 1> <0 0 1> 0.364 245.1
CdS (mp-672) <0 0 1> <0 0 1> 0.410 245.1
Au (mp-81) <1 0 0> <0 0 1> 0.423 245.1
C (mp-66) <1 0 0> <1 0 0> 0.423 285.7
MgO (mp-1265) <1 1 0> <1 0 -1> 0.439 183.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.455 228.6
KCl (mp-23193) <1 1 1> <1 0 -1> 0.455 275.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.469 285.7
Ag (mp-124) <1 1 1> <0 0 1> 0.470 245.1
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.484 127.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.486 81.7
Ag (mp-124) <1 0 0> <0 0 1> 0.498 245.1
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.558 91.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.564 213.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.570 342.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.577 285.7
PbSe (mp-2201) <1 1 1> <1 0 -1> 0.578 275.7
BN (mp-984) <0 0 1> <1 0 0> 0.636 285.7
GaN (mp-804) <1 0 0> <1 0 -1> 0.641 183.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
64 6 7 0 15 0
6 113 11 0 -2 0
7 11 67 0 -8 0
0 0 0 13 0 1
15 -2 -8 0 21 0
0 0 0 1 0 6
Compliance Tensor Sij (10-12Pa-1)
20.1 -0.9 -4 0 -16.6 0
-0.9 9 -1.2 0 0.9 0
-4 -1.2 16.5 0 9.1 0
0 0 0 79.1 0 -17
-16.6 0.9 9.1 0 64 0
0 0 0 -17 0 157.6
Shear Modulus GV
23 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
3.51
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Y6N2O5 (mp-780722) 0.3145 0.086 3
Ge5(Te4As)2 (mp-675637) 0.3489 0.067 3
Li5MnO5 (mp-770101) 0.4298 0.063 3
Sc6N2O5 (mp-755813) 0.3620 0.000 3
Li6Fe7O15 (mp-762600) 0.3214 0.535 3
Li3Co2OF5 (mp-849429) 0.3584 0.488 4
Li8Bi2PdO10 (mp-560555) 0.4093 0.000 4
Li3Ni2OF5 (mp-859785) 0.3777 0.091 4
Li3Mn2OF5 (mp-767181) 0.3400 0.099 4
Ti10O13 (mp-753593) 0.4309 0.028 2
Fe13O15 (mp-767312) 0.3602 0.601 2
Ti11O14 (mp-759754) 0.3665 0.047 2
Nb16N13 (mp-32913) 0.3140 0.102 2
Nb4N5 (mp-7927) 0.4726 0.028 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: Sn_d Bi Se
Final Energy/Atom
-4.0943 eV
Corrected Energy
-53.2259 eV
-53.2259 eV = -53.2259 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Ordering of Disordered Crystal

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)