material

Sb7Mo3
ID:

mp-1521
DOI:

10.17188/1191057

Tags: Molybdenum antimonide (3/7) - LT Molybdenum antimonide (3/7) Molybdenum antimonide (3/7) - RT Trimolybdenum heptaantimonide Molybdenum antimony (3/7)

Material Details

Final Magnetic Moment
0.001 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
-0.148 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
8.39 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 16823 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.008 132.1
AlN (mp-661) <0 0 1> <1 1 1> 0.018 161.8
GaN (mp-804) <1 1 0> <1 1 0> 0.030 264.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.031 264.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.032 280.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.035 280.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.056 186.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.057 280.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.059 264.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.085 280.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.109 161.8
Mg (mp-153) <1 1 0> <1 1 0> 0.213 264.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.222 186.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.246 264.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.365 264.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.441 186.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.461 264.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.466 132.1
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.469 161.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.481 280.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.485 186.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.523 264.2
Al (mp-134) <1 1 1> <1 0 0> 0.529 280.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.618 132.1
GaP (mp-2490) <1 1 1> <1 1 1> 0.623 161.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.659 280.2
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.796 264.2
CdS (mp-672) <1 0 0> <1 0 0> 0.923 280.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.937 186.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.946 264.2
ZnSe (mp-1190) <1 1 1> <1 0 0> 1.016 280.2
GaSb (mp-1156) <1 0 0> <1 0 0> 1.058 186.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 1.060 264.2
CdTe (mp-406) <1 1 0> <1 0 0> 1.076 186.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 1.077 280.2
InSb (mp-20012) <1 1 0> <1 0 0> 1.082 186.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
170 80 80 0 0 0
80 170 80 0 0 0
80 80 170 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
8.4 -2.7 -2.7 0 0 0
-2.7 8.4 -2.7 0 0 0
-2.7 -2.7 8.4 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Shear Modulus GV
56 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCoTe2 (mp-5603) 0.7392 0.000 3
NbNiTe2 (mp-20506) 0.7196 0.000 3
NbFeTe2 (mp-616481) 0.7164 0.020 3
Nb3Sb2Te5 (mp-569571) 0.1749 0.000 3
TaNiTe2 (mp-19810) 0.7225 0.000 3
Sn7Ir3 (mp-22040) 0.2020 0.013 2
In7Pt3 (mp-22075) 0.1430 0.000 2
Sn7Ru3 (mp-22344) 0.1071 0.000 2
In7Pd3 (mp-568655) 0.1953 0.000 2
Sn7Os3 (mp-2729) 0.0691 0.020 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: Sb Mo_pv
Final Energy/Atom
-6.1576 eV
Corrected Energy
-125.8401 eV
Uncorrected energy = -123.1521 eV Composition-based energy adjustment (-0.192 eV/atom x 14.0 atoms) = -2.6880 eV Corrected energy = -125.8401 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 164762
  • 173973
  • 161807
  • 173972
  • 16823
  • 173975
  • 173974
  • 164763
  • 173971
  • 24303
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User remarks:
  • Molybdenum antimonide (3/7) - RT

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)