material

Ni4Mo
ID:

mp-11507
DOI:

10.17188/1188017

Tags: Molybdenum nickel (1/4)

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
-0.083 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
9.44 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 105047 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]
KCl (mp-23193) <1 0 0> <0 0 1> 0.003 163.9
Cu (mp-30) <1 0 0> <0 0 1> 0.005 65.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.006 203.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.011 183.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.012 262.2
Al (mp-134) <1 1 0> <1 0 1> 0.013 115.8
Al (mp-134) <1 0 0> <0 0 1> 0.019 32.8
TiO2 (mp-390) <1 1 1> <1 1 1> 0.019 218.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.022 163.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.027 77.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.027 131.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.027 183.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.031 163.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.032 32.8
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.039 224.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.039 230.5
SiC (mp-11714) <1 1 0> <1 1 1> 0.043 218.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.055 115.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.065 32.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.067 32.8
AlN (mp-661) <1 1 0> <1 1 1> 0.080 218.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.087 285.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.093 259.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.105 317.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.106 61.1
InSb (mp-20012) <1 1 1> <1 1 0> 0.107 230.5
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.110 305.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.112 115.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.119 32.8
LiF (mp-1138) <1 1 1> <1 0 1> 0.124 115.8
CdTe (mp-406) <1 1 1> <1 1 0> 0.125 230.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.126 86.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.133 230.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.133 326.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.133 326.0
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.136 347.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.138 262.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.139 295.0
SiC (mp-8062) <1 1 1> <1 1 0> 0.141 230.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.145 326.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.150 142.6
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.150 201.7
Ge (mp-32) <1 0 0> <0 0 1> 0.153 32.8
SiC (mp-11714) <1 1 1> <1 1 1> 0.158 218.2
CdS (mp-672) <1 0 1> <1 1 0> 0.161 230.5
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.162 38.6
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.163 38.6
C (mp-66) <1 1 0> <1 0 0> 0.172 142.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.177 285.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.191 305.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
300 186 186 0 0 0
186 313 166 36 0 0
186 166 313 -36 0 0
0 36 -36 106 0 0
0 0 0 0 130 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.5 -2.5 0 0 0
-2.5 6.1 -2.1 -2.8 0 0
-2.5 -2.1 6.1 2.8 0 0
0 -2.8 2.8 11.3 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
99 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
222 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.0904 0.005 3
CrCoPt2 (mp-570863) 0.0415 0.000 3
LiCa6Ge (mp-12609) 0.0714 0.180 3
GaFeNi2 (mp-1065359) 0.0439 0.066 3
GaCo2Ni (mp-1018060) 0.0596 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.1620 0.028 4
CrFeCoNi (mp-1012640) 0.3113 0.118 4
CrFeCoNi (mp-1096923) 0.3493 0.193 4
InN3 (mp-975606) 0.0285 2.380 2
HoAu4 (mp-30387) 0.0219 0.000 2
LuAu4 (mp-1068773) 0.0378 0.000 2
ErAu4 (mp-1070583) 0.0378 0.000 2
Ni4W (mp-30811) 0.0259 0.000 2
Pr (mp-97) 0.0433 0.008 1
Sm (mp-21377) 0.0474 0.010 1
Hg (mp-753304) 0.0654 0.012 1
Dy (mp-10750) 0.0675 0.021 1
Rb (mp-12628) 0.0385 0.015 1
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: Ni_pv Mo_pv
Final Energy/Atom
-6.8761 eV
Corrected Energy
-34.3805 eV
-34.3805 eV = -34.3805 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105047
  • 644017
Submitted by
User remarks:
  • Molybdenum nickel (1/4)

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)